5-[6-[4,6-dimethyl-2,8-bis(N-phenylanilino)benzo[b][1]benzoborol-5-yl]-3,8-di(propan-2-yl)pyren-1-yl]-4,6-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b][1]benzoborole-2,8-diamine

C98H80B2N4 — CID 170683802

IUPAC5-[6-[4,6-dimethyl-2,8-bis(N-phenylanilino)benzo[b][1]benzoborol-5-yl]-3,8-di(propan-2-yl)pyren-1-yl]-4,6-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b][1]benzoborole-2,8-diamine
SMILESCc1cc(N(c2ccccc2)c2ccccc2)cc2c1B(c1cc(C(C)C)c3ccc4c(B5c6c(C)cc(N(c7ccccc7)c7ccccc7)cc6-c6cc(N(c7ccccc7)c7ccccc7)cc(C)c65)cc(C(C)C)c5ccc1c3c45)c1c(C)cc(N(c3ccccc3)c3ccccc3)cc1-2
InChIInChI=1S/C98H80B2N4/c1-63(2)85-61-91(99-95-65(5)53-77(101(69-33-17-9-18-34-69)70-35-19-10-20-36-70)57-87(95)88-58-78(54-66(6)96(88)99)102(71-37-21-11-22-38-71)72-39-23-12-24-40-72)83-52-50-82-86(64(3)4)62-92(84-51-49-81(85)93(83)94(82)84)100-97-67(7)55-79(103(73-41-25-13-26-42-73)74-43-27-14-28-44-74)59-89(97)90-60-80(56-68(8)98(90)100)104(75-45-29-15-30-46-75)76-47-31-16-32-48-76/h9-64H,1-8H3
InChIKeyWYEXPSQSWLUJHV-UHFFFAOYSA-N
MW1335.37 g/mol
LogP22.94
Rot. Bonds16

About 5-[6-[4,6-dimethyl-2,8-bis(N-phenylanilino)benzo[b][1]benzoborol-5-yl]-3,8-di(propan-2-yl)pyren-1-yl]-4,6-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b][1]benzoborole-2,8-diamine

5-[6-[4,6-dimethyl-2,8-bis(N-phenylanilino)benzo[b][1]benzoborol-5-yl]-3,8-di(propan-2-yl)pyren-1-yl]-4,6-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b][1]benzoborole-2,8-diamine (PubChem CID 170683802) has the molecular formula C98H80B2N4 and a molecular weight of 1335.37 g/mol. Its IUPAC name is 5-[6-[4,6-dimethyl-2,8-bis(N-phenylanilino)benzo[b][1]benzoborol-5-yl]-3,8-di(propan-2-yl)pyren-1-yl]-4,6-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b][1]benzoborole-2,8-diamine.

Molecular Properties

Compound Name5-[6-[4,6-dimethyl-2,8-bis(N-phenylanilino)benzo[b][1]benzoborol-5-yl]-3,8-di(propan-2-yl)pyren-1-yl]-4,6-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b][1]benzoborole-2,8-diamine
PubChem CID170683802
Molecular FormulaC98H80B2N4
Molecular Weight1335.37 g/mol
Exact Mass1334.66
IUPAC Name5-[6-[4,6-dimethyl-2,8-bis(N-phenylanilino)benzo[b][1]benzoborol-5-yl]-3,8-di(propan-2-yl)pyren-1-yl]-4,6-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b][1]benzoborole-2,8-diamine
SMILESCc1cc(N(c2ccccc2)c2ccccc2)cc2c1B(c1cc(C(C)C)c3ccc4c(B5c6c(C)cc(N(c7ccccc7)c7ccccc7)cc6-c6cc(N(c7ccccc7)c7ccccc7)cc(C)c65)cc(C(C)C)c5ccc1c3c45)c1c(C)cc(N(c3ccccc3)c3ccccc3)cc1-2
InChIInChI=1S/C98H80B2N4/c1-63(2)85-61-91(99-95-65(5)53-77(101(69-33-17-9-18-34-69)70-35-19-10-20-36-70)57-87(95)88-58-78(54-66(6)96(88)99)102(71-37-21-11-22-38-71)72-39-23-12-24-40-72)83-52-50-82-86(64(3)4)62-92(84-51-49-81(85)93(83)94(82)84)100-97-67(7)55-79(103(73-41-25-13-26-42-73)74-43-27-14-28-44-74)59-89(97)90-60-80(56-68(8)98(90)100)104(75-45-29-15-30-46-75)76-47-31-16-32-48-76/h9-64H,1-8H3
InChIKeyWYEXPSQSWLUJHV-UHFFFAOYSA-N
XLogP22.94
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001335.37
LogP ≤ 522.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[6-[4,6-dimethyl-2,8-bis(N-phenylanilino)benzo[b][1]benzoborol-5-yl]-3,8-di(propan-2-yl)pyren-1-yl]-4,6-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b][1]benzoborole-2,8-diamine with MolForge

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Related Compounds

5,18-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]-7,20-dimethyl-9-N,9-N,22-N,22-N-tetraphenyl-5,18-diboraoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3(12),4(30),6(11),7,9,13,16,19(24),20,22,25(29),26-tetradecaene-9,22-diamine
CID 169288066
4-[[8-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl-3,6-di(propan-2-yl)pyren-1-yl]-[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl]-3,5-dimethyl-N,N-diphenylaniline
CID 168795527
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 146497189
12-[6-(12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-3,8-di(propan-2-yl)pyren-1-yl]-12-borapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 170683811
1-N,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine
CID 129063005
1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118929938
1-N,6-N-bis(3-ethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062715
3,7-ditert-butyl-5-[6-(3,7-ditert-butylbenzo[b][1]benzoborol-5-yl)-3,8-di(propan-2-yl)pyren-1-yl]benzo[b][1]benzoborole
CID 170683900
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(3-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118930041
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118930038
27-methyl-9-N,9-N,14-N,14-N,32-N,32-N-hexakis-phenyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene-9,14,32-triamine
CID 174153335
1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062739

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4,6-dimethyl-2,8-bis(N-phenylanilino)benzo[b][1]benzoborol-5-yl]-3,8-di(propan-2-yl)pyren-1-yl]-4,6-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b][1]benzoborole-2,8-diamine?
The IUPAC name of 5-[6-[4,6-dimethyl-2,8-bis(N-phenylanilino)benzo[b][1]benzoborol-5-yl]-3,8-di(propan-2-yl)pyren-1-yl]-4,6-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b][1]benzoborole-2,8-diamine (CID 170683802) is 5-[6-[4,6-dimethyl-2,8-bis(N-phenylanilino)benzo[b][1]benzoborol-5-yl]-3,8-di(propan-2-yl)pyren-1-yl]-4,6-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b][1]benzoborole-2,8-diamine.
What is the SMILES notation for 5-[6-[4,6-dimethyl-2,8-bis(N-phenylanilino)benzo[b][1]benzoborol-5-yl]-3,8-di(propan-2-yl)pyren-1-yl]-4,6-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b][1]benzoborole-2,8-diamine?
The canonical SMILES for 5-[6-[4,6-dimethyl-2,8-bis(N-phenylanilino)benzo[b][1]benzoborol-5-yl]-3,8-di(propan-2-yl)pyren-1-yl]-4,6-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b][1]benzoborole-2,8-diamine is Cc1cc(N(c2ccccc2)c2ccccc2)cc2c1B(c1cc(C(C)C)c3ccc4c(B5c6c(C)cc(N(c7ccccc7)c7ccccc7)cc6-c6cc(N(c7ccccc7)c7ccccc7)cc(C)c65)cc(C(C)C)c5ccc1c3c45)c1c(C)cc(N(c3ccccc3)c3ccccc3)cc1-2.
What is the InChIKey of 5-[6-[4,6-dimethyl-2,8-bis(N-phenylanilino)benzo[b][1]benzoborol-5-yl]-3,8-di(propan-2-yl)pyren-1-yl]-4,6-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b][1]benzoborole-2,8-diamine?
The InChIKey is WYEXPSQSWLUJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H80B2N4/c1-63(2)85-61-91(99-95-65(5)53-77(101(69-33-17-9-18-34-69)70-35-19-10-20-36-70)57-87(95)88-58-78(54-66(6)96(88)99)102(71-37-21-11-22-38-71)72-39-23-12-24-40-72)83-52-50-82-86(64(3)4)62-92(84-51-49-81(85)93(83)94(82)84)100-97-67(7)55-79(103(73-41-25-13-26-42-73)74-43-27-14-28-44-74)59-89(97)90-60-80(56-68(8)98(90)100)104(75-45-29-15-30-46-75)76-47-31-16-32-48-76/h9-64H,1-8H3.
What are the key properties of 5-[6-[4,6-dimethyl-2,8-bis(N-phenylanilino)benzo[b][1]benzoborol-5-yl]-3,8-di(propan-2-yl)pyren-1-yl]-4,6-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b][1]benzoborole-2,8-diamine?
5-[6-[4,6-dimethyl-2,8-bis(N-phenylanilino)benzo[b][1]benzoborol-5-yl]-3,8-di(propan-2-yl)pyren-1-yl]-4,6-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b][1]benzoborole-2,8-diamine has a molecular weight of 1335.37 g/mol, XLogP of 22.94, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4,6-dimethyl-2,8-bis(N-phenylanilino)benzo[b][1]benzoborol-5-yl]-3,8-di(propan-2-yl)pyren-1-yl]-4,6-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b][1]benzoborole-2,8-diamine is sourced from PubChem (CID 170683802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).