2',7'-dibromo-10-(4-octylphenyl)spiro[acridine-9,9'-fluorene];2',7'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];[4-(4-methyl-N-[4-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate;bis([4-(4-methyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate)

C208H157Br4F9N10O9S3 — CID 161351444

IUPAC2',7'-dibromo-10-(4-octylphenyl)spiro[acridine-9,9'-fluorene];2',7'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];[4-(4-methyl-N-[4-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate;bis([4-(4-methyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate)
SMILESBrc1ccc2c(c1)C1(c3cc(Br)ccc3-2)c2ccccc2-n2c3ccccc3c3cccc1c32.CCCCCCCCc1ccc(N2c3ccccc3C3(c4cc(Br)ccc4-c4ccc(Br)cc43)c3ccccc32)cc1.Cc1ccc(N(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2ccc(-c3ccc(N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cc2)cc1.Cc1ccc(N(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.Cc1ccc(N(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C62H47F3N4O3S.C39H35Br2N.2C38H29F3N2O3S.C31H17Br2N/c1-46-22-28-53(29-23-46)68(60-42-44-61(45-43-60)72-73(70,71)62(63,64)65)54-30-24-47(25-31-54)48-26-32-55(33-27-48)69(58-38-34-56(35-39-58)66(49-14-6-2-7-15-49)50-16-8-3-9-17-50)59-40-36-57(37-41-59)67(51-18-10-4-11-19-51)52-20-12-5-13-21-52;1-2-3-4-5-6-7-12-27-17-21-30(22-18-27)42-37-15-10-8-13-33(37)39(34-14-9-11-16-38(34)42)35-25-28(40)19-23-31(35)32-24-20-29(41)26-36(32)39;2*1-28-12-18-33(19-13-28)43(36-24-26-37(27-25-36)46-47(44,45)38(39,40)41)35-22-16-30(17-23-35)29-14-20-34(21-15-29)42(31-8-4-2-5-9-31)32-10-6-3-7-11-32;32-18-12-14-20-21-15-13-19(33)17-27(21)31(26(20)16-18)24-8-2-4-11-29(24)34-28-10-3-1-6-22(28)23-7-5-9-25(31)30(23)34/h2-45H,1H3;8-11,13-26H,2-7,12H2,1H3;2*2-27H,1H3;1-17H
InChIKeyVNZBXTDGEYVTSI-UHFFFAOYSA-N
MW3527.40 g/mol
LogP60.68
Rot. Bonds41

About 2',7'-dibromo-10-(4-octylphenyl)spiro[acridine-9,9'-fluorene];2',7'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];[4-(4-methyl-N-[4-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate;bis([4-(4-methyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate)

2',7'-dibromo-10-(4-octylphenyl)spiro[acridine-9,9'-fluorene];2',7'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];[4-(4-methyl-N-[4-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate;bis([4-(4-methyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate) (PubChem CID 161351444) has the molecular formula C208H157Br4F9N10O9S3 and a molecular weight of 3527.40 g/mol. Its IUPAC name is 2',7'-dibromo-10-(4-octylphenyl)spiro[acridine-9,9'-fluorene];2',7'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];[4-(4-methyl-N-[4-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate;bis([4-(4-methyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate).

Molecular Properties

Compound Name2',7'-dibromo-10-(4-octylphenyl)spiro[acridine-9,9'-fluorene];2',7'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];[4-(4-methyl-N-[4-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate;bis([4-(4-methyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate)
PubChem CID161351444
Molecular FormulaC208H157Br4F9N10O9S3
Molecular Weight3527.40 g/mol
Exact Mass3520.79
IUPAC Name2',7'-dibromo-10-(4-octylphenyl)spiro[acridine-9,9'-fluorene];2',7'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];[4-(4-methyl-N-[4-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate;bis([4-(4-methyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate)
SMILESBrc1ccc2c(c1)C1(c3cc(Br)ccc3-2)c2ccccc2-n2c3ccccc3c3cccc1c32.CCCCCCCCc1ccc(N2c3ccccc3C3(c4cc(Br)ccc4-c4ccc(Br)cc43)c3ccccc32)cc1.Cc1ccc(N(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2ccc(-c3ccc(N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cc2)cc1.Cc1ccc(N(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.Cc1ccc(N(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C62H47F3N4O3S.C39H35Br2N.2C38H29F3N2O3S.C31H17Br2N/c1-46-22-28-53(29-23-46)68(60-42-44-61(45-43-60)72-73(70,71)62(63,64)65)54-30-24-47(25-31-54)48-26-32-55(33-27-48)69(58-38-34-56(35-39-58)66(49-14-6-2-7-15-49)50-16-8-3-9-17-50)59-40-36-57(37-41-59)67(51-18-10-4-11-19-51)52-20-12-5-13-21-52;1-2-3-4-5-6-7-12-27-17-21-30(22-18-27)42-37-15-10-8-13-33(37)39(34-14-9-11-16-38(34)42)35-25-28(40)19-23-31(35)32-24-20-29(41)26-36(32)39;2*1-28-12-18-33(19-13-28)43(36-24-26-37(27-25-36)46-47(44,45)38(39,40)41)35-22-16-30(17-23-35)29-14-20-34(21-15-29)42(31-8-4-2-5-9-31)32-10-6-3-7-11-32;32-18-12-14-20-21-15-13-19(33)17-27(21)31(26(20)16-18)24-8-2-4-11-29(24)34-28-10-3-1-6-22(28)23-7-5-9-25(31)30(23)34/h2-45H,1H3;8-11,13-26H,2-7,12H2,1H3;2*2-27H,1H3;1-17H
InChIKeyVNZBXTDGEYVTSI-UHFFFAOYSA-N
XLogP60.68
TPSA164.20 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds41
Heavy Atoms243
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003527.40
LogP ≤ 560.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2',7'-dibromo-10-(4-octylphenyl)spiro[acridine-9,9'-fluorene];2',7'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];[4-(4-methyl-N-[4-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate;bis([4-(4-methyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate) with MolForge

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Related Compounds

6-bromo-9-(4-hexylphenyl)-N-(4-methylphenyl)-N-phenylcarbazol-3-amine
CID 135167848
2,7-dibromo-9-(4-hexylphenyl)fluoren-9-ol;N-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methyl-N-(4-methylphenyl)-N-phenylaniline
CID 158706072
N-(4-carbazol-9-ylphenyl)-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine
CID 134309232
N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 135168601
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-amine;10-phenyl-N,N-bis(4-phenylphenyl)spiro[acridine-9,9'-fluorene]-4'-amine;N-phenyl-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-amine
CID 157186226
N-[7-(9,9-didodecyl-7-methylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-N-[4-[9-(4-hexylphenyl)carbazol-3-yl]phenyl]-7,9,9-trimethylfluoren-2-amine
CID 177287687
9,9-dimethyl-N-phenyl-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylphenyl)fluoren-2-amine
CID 135140368
N-(9,9-dimethyl-7-phenylfluoren-2-yl)-N-(3-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-amine
CID 167176362
N-[4-(9,9-didodecyl-7-methylfluoren-2-yl)phenyl]-N-[4-[9-[3-[4-(4-hexylphenyl)phenyl]phenyl]carbazol-3-yl]phenyl]-4-methylaniline
CID 170261213
bis(dichloromethane);methane;3-methoxy-5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazole;[5-[2-[2-[6-methyl-9-(4-pentylphenyl)carbazol-4-yl]phenyl]phenyl]-9-(4-pentylphenyl)carbazol-3-yl] trifluoromethanesulfonate;tribromoborane
CID 160851682
2-N',7-N'-diphenyl-2-N',7-N'-bis(11-phenylbenzo[a]carbazol-8-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2',7'-diamine
CID 58510554
N-(4-carbazol-9-ylphenyl)-N-[2-(4-phenylphenyl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine
CID 135166476

Frequently Asked Questions

What is the IUPAC name of 2',7'-dibromo-10-(4-octylphenyl)spiro[acridine-9,9'-fluorene];2',7'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];[4-(4-methyl-N-[4-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate;bis([4-(4-methyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate)?
The IUPAC name of 2',7'-dibromo-10-(4-octylphenyl)spiro[acridine-9,9'-fluorene];2',7'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];[4-(4-methyl-N-[4-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate;bis([4-(4-methyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate) (CID 161351444) is 2',7'-dibromo-10-(4-octylphenyl)spiro[acridine-9,9'-fluorene];2',7'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];[4-(4-methyl-N-[4-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate;bis([4-(4-methyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate).
What is the SMILES notation for 2',7'-dibromo-10-(4-octylphenyl)spiro[acridine-9,9'-fluorene];2',7'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];[4-(4-methyl-N-[4-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate;bis([4-(4-methyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate)?
The canonical SMILES for 2',7'-dibromo-10-(4-octylphenyl)spiro[acridine-9,9'-fluorene];2',7'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];[4-(4-methyl-N-[4-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate;bis([4-(4-methyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate) is Brc1ccc2c(c1)C1(c3cc(Br)ccc3-2)c2ccccc2-n2c3ccccc3c3cccc1c32.CCCCCCCCc1ccc(N2c3ccccc3C3(c4cc(Br)ccc4-c4ccc(Br)cc43)c3ccccc32)cc1.Cc1ccc(N(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2ccc(-c3ccc(N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cc2)cc1.Cc1ccc(N(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.Cc1ccc(N(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 2',7'-dibromo-10-(4-octylphenyl)spiro[acridine-9,9'-fluorene];2',7'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];[4-(4-methyl-N-[4-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate;bis([4-(4-methyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate)?
The InChIKey is VNZBXTDGEYVTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47F3N4O3S.C39H35Br2N.2C38H29F3N2O3S.C31H17Br2N/c1-46-22-28-53(29-23-46)68(60-42-44-61(45-43-60)72-73(70,71)62(63,64)65)54-30-24-47(25-31-54)48-26-32-55(33-27-48)69(58-38-34-56(35-39-58)66(49-14-6-2-7-15-49)50-16-8-3-9-17-50)59-40-36-57(37-41-59)67(51-18-10-4-11-19-51)52-20-12-5-13-21-52;1-2-3-4-5-6-7-12-27-17-21-30(22-18-27)42-37-15-10-8-13-33(37)39(34-14-9-11-16-38(34)42)35-25-28(40)19-23-31(35)32-24-20-29(41)26-36(32)39;2*1-28-12-18-33(19-13-28)43(36-24-26-37(27-25-36)46-47(44,45)38(39,40)41)35-22-16-30(17-23-35)29-14-20-34(21-15-29)42(31-8-4-2-5-9-31)32-10-6-3-7-11-32;32-18-12-14-20-21-15-13-19(33)17-27(21)31(26(20)16-18)24-8-2-4-11-29(24)34-28-10-3-1-6-22(28)23-7-5-9-25(31)30(23)34/h2-45H,1H3;8-11,13-26H,2-7,12H2,1H3;2*2-27H,1H3;1-17H.
What are the key properties of 2',7'-dibromo-10-(4-octylphenyl)spiro[acridine-9,9'-fluorene];2',7'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];[4-(4-methyl-N-[4-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate;bis([4-(4-methyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate)?
2',7'-dibromo-10-(4-octylphenyl)spiro[acridine-9,9'-fluorene];2',7'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];[4-(4-methyl-N-[4-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate;bis([4-(4-methyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate) has a molecular weight of 3527.40 g/mol, XLogP of 60.68, 41 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-dibromo-10-(4-octylphenyl)spiro[acridine-9,9'-fluorene];2',7'-dibromospiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];[4-(4-methyl-N-[4-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate;bis([4-(4-methyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate) is sourced from PubChem (CID 161351444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).