9-(2-adamantylidene)-10-(4-butylphenyl)-2-methyl-7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)acridine;9-benzylidene-2,7-dibromo-10-(4-butylphenyl)acridine;bis(2',7'-dibromo-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene])

C236H298Br6N2O12 — CID 160903628

IUPAC9-(2-adamantylidene)-10-(4-butylphenyl)-2-methyl-7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)acridine;9-benzylidene-2,7-dibromo-10-(4-butylphenyl)acridine;bis(2',7'-dibromo-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene])
SMILESCCCCCCCCOc1cc2c(cc1OCCCCCCCC)C1(c3cc(Br)ccc3-c3ccc(Br)cc31)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1-2.CCCCCCCCOc1cc2c(cc1OCCCCCCCC)C1(c3cc(Br)ccc3-c3ccc(Br)cc31)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1-2.CCCCCCCCOc1cc2c(cc1OCCCCCCCC)C1(c3cc(C)ccc3-c3ccc(-c4ccc5c(c4)C(=C4C6CC7CC(C6)CC4C7)c4cc(C)ccc4N5c4ccc(CCCC)cc4)cc31)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1-2.CCCCc1ccc(N2c3ccc(Br)cc3C(=Cc3ccccc3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C92H117NO4.2C57H78Br2O4.C30H25Br2N/c1-8-13-18-22-26-30-47-94-86-60-76-77-61-87(95-48-31-27-23-19-14-9-2)89(97-50-33-29-25-21-16-11-4)63-83(77)92(82(76)62-88(86)96-49-32-28-24-20-15-10-3)80-52-65(7)35-43-74(80)75-44-39-70(59-81(75)92)69-40-46-85-79(58-69)91(90-71-54-67-53-68(56-71)57-72(90)55-67)78-51-64(6)36-45-84(78)93(85)73-41-37-66(38-42-73)34-17-12-5;2*1-5-9-13-17-21-25-33-60-53-39-47-48-40-54(61-34-26-22-18-14-10-6-2)56(63-36-28-24-20-16-12-8-4)42-52(48)57(51(47)41-55(53)62-35-27-23-19-15-11-7-3)49-37-43(58)29-31-45(49)46-32-30-44(59)38-50(46)57;1-2-3-7-21-10-14-25(15-11-21)33-29-16-12-23(31)19-27(29)26(18-22-8-5-4-6-9-22)28-20-24(32)13-17-30(28)33/h35-46,51-52,58-63,67-68,71-72H,8-34,47-50,53-57H2,1-7H3;2*29-32,37-42H,5-28,33-36H2,1-4H3;4-6,8-20H,2-3,7H2,1H3/b91-90-;;;
InChIKeySPVLDHDRWJOALZ-SVURYYSISA-N
MW3834.41 g/mol
LogP73.61
Rot. Bonds106

About 9-(2-adamantylidene)-10-(4-butylphenyl)-2-methyl-7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)acridine;9-benzylidene-2,7-dibromo-10-(4-butylphenyl)acridine;bis(2',7'-dibromo-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene])

9-(2-adamantylidene)-10-(4-butylphenyl)-2-methyl-7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)acridine;9-benzylidene-2,7-dibromo-10-(4-butylphenyl)acridine;bis(2',7'-dibromo-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]) (PubChem CID 160903628) has the molecular formula C236H298Br6N2O12 and a molecular weight of 3834.41 g/mol. Its IUPAC name is 9-(2-adamantylidene)-10-(4-butylphenyl)-2-methyl-7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)acridine;9-benzylidene-2,7-dibromo-10-(4-butylphenyl)acridine;bis(2',7'-dibromo-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]).

Molecular Properties

Compound Name9-(2-adamantylidene)-10-(4-butylphenyl)-2-methyl-7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)acridine;9-benzylidene-2,7-dibromo-10-(4-butylphenyl)acridine;bis(2',7'-dibromo-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene])
PubChem CID160903628
Molecular FormulaC236H298Br6N2O12
Molecular Weight3834.41 g/mol
Exact Mass3825.79
IUPAC Name9-(2-adamantylidene)-10-(4-butylphenyl)-2-methyl-7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)acridine;9-benzylidene-2,7-dibromo-10-(4-butylphenyl)acridine;bis(2',7'-dibromo-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene])
SMILESCCCCCCCCOc1cc2c(cc1OCCCCCCCC)C1(c3cc(Br)ccc3-c3ccc(Br)cc31)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1-2.CCCCCCCCOc1cc2c(cc1OCCCCCCCC)C1(c3cc(Br)ccc3-c3ccc(Br)cc31)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1-2.CCCCCCCCOc1cc2c(cc1OCCCCCCCC)C1(c3cc(C)ccc3-c3ccc(-c4ccc5c(c4)C(=C4C6CC7CC(C6)CC4C7)c4cc(C)ccc4N5c4ccc(CCCC)cc4)cc31)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1-2.CCCCc1ccc(N2c3ccc(Br)cc3C(=Cc3ccccc3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C92H117NO4.2C57H78Br2O4.C30H25Br2N/c1-8-13-18-22-26-30-47-94-86-60-76-77-61-87(95-48-31-27-23-19-14-9-2)89(97-50-33-29-25-21-16-11-4)63-83(77)92(82(76)62-88(86)96-49-32-28-24-20-15-10-3)80-52-65(7)35-43-74(80)75-44-39-70(59-81(75)92)69-40-46-85-79(58-69)91(90-71-54-67-53-68(56-71)57-72(90)55-67)78-51-64(6)36-45-84(78)93(85)73-41-37-66(38-42-73)34-17-12-5;2*1-5-9-13-17-21-25-33-60-53-39-47-48-40-54(61-34-26-22-18-14-10-6-2)56(63-36-28-24-20-16-12-8-4)42-52(48)57(51(47)41-55(53)62-35-27-23-19-15-11-7-3)49-37-43(58)29-31-45(49)46-32-30-44(59)38-50(46)57;1-2-3-7-21-10-14-25(15-11-21)33-29-16-12-23(31)19-27(29)26(18-22-8-5-4-6-9-22)28-20-24(32)13-17-30(28)33/h35-46,51-52,58-63,67-68,71-72H,8-34,47-50,53-57H2,1-7H3;2*29-32,37-42H,5-28,33-36H2,1-4H3;4-6,8-20H,2-3,7H2,1H3/b91-90-;;;
InChIKeySPVLDHDRWJOALZ-SVURYYSISA-N
XLogP73.61
TPSA117.24 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds106
Heavy Atoms256
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003834.41
LogP ≤ 573.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 9-(2-adamantylidene)-10-(4-butylphenyl)-2-methyl-7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)acridine;9-benzylidene-2,7-dibromo-10-(4-butylphenyl)acridine;bis(2',7'-dibromo-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]) with MolForge

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Related Compounds

3-[9-(4-butylphenyl)-9-(3,4-didecoxyphenyl)-7-methylfluoren-2-yl]-9-(3,5-dimethyl-4-octoxyphenyl)-6-[9-(3,4-dipentoxyphenyl)-7-methyl-9-phenylfluoren-2-yl]carbazole;2,7-dibromo-9-(4-butylphenyl)-9-(3,4-didecoxyphenyl)fluorene
CID 123601449
3-methyl-10-(4-octoxyphenyl)-7-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)phenoxazine
CID 58274125
11-(6-methoxynaphthalen-2-yl)-8-methyl-3-(2,3,7'-trimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)-5,6-dihydrobenzo[b][1]benzazepine
CID 58926917
9-[3-[10-[4-(4-heptylphenyl)phenyl]-7-methylphenoxazin-3-yl]-7-[7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]phenoxazin-10-yl]nonane-2,4-diol
CID 59348594
12,16,16,20-tetrakis(4-butylphenyl)-8,24-dimethyl-5,5,27,27-tetraphenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene
CID 89181793
3-(4-tert-butylphenyl)-10-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-7-[7,9,9-tris(4-hexylphenyl)fluoren-2-yl]phenoxazine
CID 58556195
2',7'-dibromo-2,3-dimethyl-6,7-dioctoxy-9,9'-spirobi[fluorene];2,7-dibromo-9-[2-(3,4-dioctoxyphenyl)-4,5-dimethylphenyl]fluoren-9-ol
CID 123632574
4-[2-methyl-7-[7-methyl-10-(4-octoxyphenyl)phenoxazin-3-yl]-9-(4-octoxyphenyl)fluoren-9-yl]phenol
CID 58274115
2,7-dibromo-9-[(3,4-dioctoxyphenyl)methylidene]fluorene
CID 58969158
3-(2-bromo-4,5-dioctoxyphenyl)pyridine;2,7-dibromo-9-(4,5-dioctoxy-2-pyridin-3-ylphenyl)fluoren-9-ol;2,7-dibromo-6',7'-dioctoxyspiro[fluorene-9,9'-indeno[2,1-b]pyridine];2,7-dimethyl-6',7'-dioctoxyspiro[fluorene-9,9'-indeno[2,1-b]pyridine]
CID 91323967
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
12,20-bis(4-butylphenyl)-8,16,16,24-tetramethyl-5,5,27,27-tetrakis(4-methylphenyl)-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene;N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylaniline;2,7,9,9-tetramethylfluorene
CID 160577625

Frequently Asked Questions

What is the IUPAC name of 9-(2-adamantylidene)-10-(4-butylphenyl)-2-methyl-7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)acridine;9-benzylidene-2,7-dibromo-10-(4-butylphenyl)acridine;bis(2',7'-dibromo-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene])?
The IUPAC name of 9-(2-adamantylidene)-10-(4-butylphenyl)-2-methyl-7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)acridine;9-benzylidene-2,7-dibromo-10-(4-butylphenyl)acridine;bis(2',7'-dibromo-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]) (CID 160903628) is 9-(2-adamantylidene)-10-(4-butylphenyl)-2-methyl-7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)acridine;9-benzylidene-2,7-dibromo-10-(4-butylphenyl)acridine;bis(2',7'-dibromo-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]).
What is the SMILES notation for 9-(2-adamantylidene)-10-(4-butylphenyl)-2-methyl-7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)acridine;9-benzylidene-2,7-dibromo-10-(4-butylphenyl)acridine;bis(2',7'-dibromo-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene])?
The canonical SMILES for 9-(2-adamantylidene)-10-(4-butylphenyl)-2-methyl-7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)acridine;9-benzylidene-2,7-dibromo-10-(4-butylphenyl)acridine;bis(2',7'-dibromo-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]) is CCCCCCCCOc1cc2c(cc1OCCCCCCCC)C1(c3cc(Br)ccc3-c3ccc(Br)cc31)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1-2.CCCCCCCCOc1cc2c(cc1OCCCCCCCC)C1(c3cc(Br)ccc3-c3ccc(Br)cc31)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1-2.CCCCCCCCOc1cc2c(cc1OCCCCCCCC)C1(c3cc(C)ccc3-c3ccc(-c4ccc5c(c4)C(=C4C6CC7CC(C6)CC4C7)c4cc(C)ccc4N5c4ccc(CCCC)cc4)cc31)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1-2.CCCCc1ccc(N2c3ccc(Br)cc3C(=Cc3ccccc3)c3cc(Br)ccc32)cc1.
What is the InChIKey of 9-(2-adamantylidene)-10-(4-butylphenyl)-2-methyl-7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)acridine;9-benzylidene-2,7-dibromo-10-(4-butylphenyl)acridine;bis(2',7'-dibromo-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene])?
The InChIKey is SPVLDHDRWJOALZ-SVURYYSISA-N. The full InChI is InChI=1S/C92H117NO4.2C57H78Br2O4.C30H25Br2N/c1-8-13-18-22-26-30-47-94-86-60-76-77-61-87(95-48-31-27-23-19-14-9-2)89(97-50-33-29-25-21-16-11-4)63-83(77)92(82(76)62-88(86)96-49-32-28-24-20-15-10-3)80-52-65(7)35-43-74(80)75-44-39-70(59-81(75)92)69-40-46-85-79(58-69)91(90-71-54-67-53-68(56-71)57-72(90)55-67)78-51-64(6)36-45-84(78)93(85)73-41-37-66(38-42-73)34-17-12-5;2*1-5-9-13-17-21-25-33-60-53-39-47-48-40-54(61-34-26-22-18-14-10-6-2)56(63-36-28-24-20-16-12-8-4)42-52(48)57(51(47)41-55(53)62-35-27-23-19-15-11-7-3)49-37-43(58)29-31-45(49)46-32-30-44(59)38-50(46)57;1-2-3-7-21-10-14-25(15-11-21)33-29-16-12-23(31)19-27(29)26(18-22-8-5-4-6-9-22)28-20-24(32)13-17-30(28)33/h35-46,51-52,58-63,67-68,71-72H,8-34,47-50,53-57H2,1-7H3;2*29-32,37-42H,5-28,33-36H2,1-4H3;4-6,8-20H,2-3,7H2,1H3/b91-90-;;;.
What are the key properties of 9-(2-adamantylidene)-10-(4-butylphenyl)-2-methyl-7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)acridine;9-benzylidene-2,7-dibromo-10-(4-butylphenyl)acridine;bis(2',7'-dibromo-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene])?
9-(2-adamantylidene)-10-(4-butylphenyl)-2-methyl-7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)acridine;9-benzylidene-2,7-dibromo-10-(4-butylphenyl)acridine;bis(2',7'-dibromo-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]) has a molecular weight of 3834.41 g/mol, XLogP of 73.61, 106 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-adamantylidene)-10-(4-butylphenyl)-2-methyl-7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)acridine;9-benzylidene-2,7-dibromo-10-(4-butylphenyl)acridine;bis(2',7'-dibromo-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]) is sourced from PubChem (CID 160903628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).