1-bromo-2-iodobenzene;18-(2-bromophenyl)-21-(9,9-diphenylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;21-(9,9-diphenylfluoren-3-yl)-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C108H76BBr2IN2O2 — CID 157112927

IUPAC1-bromo-2-iodobenzene;18-(2-bromophenyl)-21-(9,9-diphenylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;21-(9,9-diphenylfluoren-3-yl)-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESBrc1ccccc1-c1ccc2c3c4ccccc4c4ccccc4c3n(-c3ccc4c(c3)-c3ccccc3C4(c3ccccc3)c3ccccc3)c2c1.Brc1ccccc1I.CC1(C)OB(c2ccc3c4c5ccccc5c5ccccc5c4n(-c4ccc5c(c4)-c4ccccc4C5(c4ccccc4)c4ccccc4)c3c2)OC1(C)C
InChIInChI=1S/C51H40BNO2.C51H32BrN.C6H4BrI/c1-49(2)50(3,4)55-52(54-49)35-27-29-42-46(31-35)53(48-41-25-14-12-22-38(41)37-21-11-13-24-40(37)47(42)48)36-28-30-45-43(32-36)39-23-15-16-26-44(39)51(45,33-17-7-5-8-18-33)34-19-9-6-10-20-34;52-47-26-14-12-19-37(47)33-27-29-43-48(31-33)53(50-42-24-10-8-21-39(42)38-20-7-9-23-41(38)49(43)50)36-28-30-46-44(32-36)40-22-11-13-25-45(40)51(46,34-15-3-1-4-16-34)35-17-5-2-6-18-35;7-5-3-1-2-4-6(5)8/h5-32H,1-4H3;1-32H;1-4H
InChIKeyAHBFAPGSPXFHMH-UHFFFAOYSA-N
MW1731.33 g/mol
LogP28.69
Rot. Bonds8

About 1-bromo-2-iodobenzene;18-(2-bromophenyl)-21-(9,9-diphenylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;21-(9,9-diphenylfluoren-3-yl)-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

1-bromo-2-iodobenzene;18-(2-bromophenyl)-21-(9,9-diphenylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;21-(9,9-diphenylfluoren-3-yl)-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 157112927) has the molecular formula C108H76BBr2IN2O2 and a molecular weight of 1731.33 g/mol. Its IUPAC name is 1-bromo-2-iodobenzene;18-(2-bromophenyl)-21-(9,9-diphenylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;21-(9,9-diphenylfluoren-3-yl)-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name1-bromo-2-iodobenzene;18-(2-bromophenyl)-21-(9,9-diphenylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;21-(9,9-diphenylfluoren-3-yl)-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
PubChem CID157112927
Molecular FormulaC108H76BBr2IN2O2
Molecular Weight1731.33 g/mol
Exact Mass1728.34
IUPAC Name1-bromo-2-iodobenzene;18-(2-bromophenyl)-21-(9,9-diphenylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;21-(9,9-diphenylfluoren-3-yl)-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESBrc1ccccc1-c1ccc2c3c4ccccc4c4ccccc4c3n(-c3ccc4c(c3)-c3ccccc3C4(c3ccccc3)c3ccccc3)c2c1.Brc1ccccc1I.CC1(C)OB(c2ccc3c4c5ccccc5c5ccccc5c4n(-c4ccc5c(c4)-c4ccccc4C5(c4ccccc4)c4ccccc4)c3c2)OC1(C)C
InChIInChI=1S/C51H40BNO2.C51H32BrN.C6H4BrI/c1-49(2)50(3,4)55-52(54-49)35-27-29-42-46(31-35)53(48-41-25-14-12-22-38(41)37-21-11-13-24-40(37)47(42)48)36-28-30-45-43(32-36)39-23-15-16-26-44(39)51(45,33-17-7-5-8-18-33)34-19-9-6-10-20-34;52-47-26-14-12-19-37(47)33-27-29-43-48(31-33)53(50-42-24-10-8-21-39(42)38-20-7-9-23-41(38)49(43)50)36-28-30-46-44(32-36)40-22-11-13-25-45(40)51(46,34-15-3-1-4-16-34)35-17-5-2-6-18-35;7-5-3-1-2-4-6(5)8/h5-32H,1-4H3;1-32H;1-4H
InChIKeyAHBFAPGSPXFHMH-UHFFFAOYSA-N
XLogP28.69
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001731.33
LogP ≤ 528.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-(3-amino-4,5-dimethylphenyl)-N-[7-[3-amino-5-methyl-4-(trifluoromethyl)phenyl]-9,9-dioctylfluoren-2-yl]-N-(4-carbazol-9-ylphenyl)-9,9-dioctylfluoren-2-amine;7-bromo-N-(7-bromo-9,9-dioctylfluoren-2-yl)-N-(4-carbazol-9-ylphenyl)-9,9-dioctylfluoren-2-amine;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline
CID 163599667
12'-[[2-Bromo-4-[4-[5'-[[2-bromo-3-(trifluoromethyl)phenyl]methyl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-4-yl]phenyl]phenyl]methyl]-12-[(2-bromo-4-phenylphenyl)methyl]-7,7'-spirobi[indeno[1,2-a]carbazole]
CID 162596141
9-[4-[9,9-Dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]carbazole
CID 11850135
9-(20-Carbazol-9-yl-14,14,28,28-tetramethyl-6-heptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaenyl)carbazole
CID 57782609
9-(25-Carbazol-9-yl-14,14,28,28-tetramethyl-11-heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaenyl)carbazole
CID 57782632
2-Phenyl-9-[12,12,22,22-tetramethyl-7-(2-phenylcarbazol-9-yl)-19-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16(21),17,19,23-undecaenyl]carbazole
CID 57913769
9-(9-Carbazol-9-yl-12,12,15,15-tetramethyl-18-hexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaenyl)carbazole
CID 57913815
2-Phenyl-9-[12,12,22,22-tetramethyl-9-(2-phenylcarbazol-9-yl)-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]carbazole
CID 57913890
9-(9-Carbazol-9-yl-12,12,22,22-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)carbazole
CID 57913905
9-[7-[6-(7-Carbazol-9-yl-9,9-dimethylfluoren-2-yl)-9,10-diphenylanthracen-2-yl]-9,9-dimethylfluoren-2-yl]carbazole
CID 57923147
9-(9,9-Dimethylfluoren-2-yl)-3-[6-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9,10-diphenylanthracen-2-yl]carbazole
CID 57923293
7,7-dimethyl-5-phenyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[2,1-b]carbazol-9-amine
CID 58113342

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-iodobenzene;18-(2-bromophenyl)-21-(9,9-diphenylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;21-(9,9-diphenylfluoren-3-yl)-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The IUPAC name of 1-bromo-2-iodobenzene;18-(2-bromophenyl)-21-(9,9-diphenylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;21-(9,9-diphenylfluoren-3-yl)-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 157112927) is 1-bromo-2-iodobenzene;18-(2-bromophenyl)-21-(9,9-diphenylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;21-(9,9-diphenylfluoren-3-yl)-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 1-bromo-2-iodobenzene;18-(2-bromophenyl)-21-(9,9-diphenylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;21-(9,9-diphenylfluoren-3-yl)-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 1-bromo-2-iodobenzene;18-(2-bromophenyl)-21-(9,9-diphenylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;21-(9,9-diphenylfluoren-3-yl)-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is Brc1ccccc1-c1ccc2c3c4ccccc4c4ccccc4c3n(-c3ccc4c(c3)-c3ccccc3C4(c3ccccc3)c3ccccc3)c2c1.Brc1ccccc1I.CC1(C)OB(c2ccc3c4c5ccccc5c5ccccc5c4n(-c4ccc5c(c4)-c4ccccc4C5(c4ccccc4)c4ccccc4)c3c2)OC1(C)C.
What is the InChIKey of 1-bromo-2-iodobenzene;18-(2-bromophenyl)-21-(9,9-diphenylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;21-(9,9-diphenylfluoren-3-yl)-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The InChIKey is AHBFAPGSPXFHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40BNO2.C51H32BrN.C6H4BrI/c1-49(2)50(3,4)55-52(54-49)35-27-29-42-46(31-35)53(48-41-25-14-12-22-38(41)37-21-11-13-24-40(37)47(42)48)36-28-30-45-43(32-36)39-23-15-16-26-44(39)51(45,33-17-7-5-8-18-33)34-19-9-6-10-20-34;52-47-26-14-12-19-37(47)33-27-29-43-48(31-33)53(50-42-24-10-8-21-39(42)38-20-7-9-23-41(38)49(43)50)36-28-30-46-44(32-36)40-22-11-13-25-45(40)51(46,34-15-3-1-4-16-34)35-17-5-2-6-18-35;7-5-3-1-2-4-6(5)8/h5-32H,1-4H3;1-32H;1-4H.
What are the key properties of 1-bromo-2-iodobenzene;18-(2-bromophenyl)-21-(9,9-diphenylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;21-(9,9-diphenylfluoren-3-yl)-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
1-bromo-2-iodobenzene;18-(2-bromophenyl)-21-(9,9-diphenylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;21-(9,9-diphenylfluoren-3-yl)-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 1731.33 g/mol, XLogP of 28.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-iodobenzene;18-(2-bromophenyl)-21-(9,9-diphenylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;21-(9,9-diphenylfluoren-3-yl)-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 157112927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).