14,14-dimethyl-8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C57H41BN2 — CID 158972005

IUPAC14,14-dimethyl-8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCC1(C)c2ccccc2N2c3ccccc3B(n3c4c(-c5ccccc5)cc(-c5ccccc5)cc4c4cc(-c5ccccc5)cc(-c5ccccc5)c43)c3cccc1c32
InChIInChI=1S/C57H41BN2/c1-57(2)48-28-15-17-32-52(48)59-53-33-18-16-30-50(53)58(51-31-19-29-49(57)56(51)59)60-54-44(40-24-11-5-12-25-40)34-42(38-20-7-3-8-21-38)36-46(54)47-37-43(39-22-9-4-10-23-39)35-45(55(47)60)41-26-13-6-14-27-41/h3-37H,1-2H3
InChIKeyJNXUWWIJMUINHI-UHFFFAOYSA-N
MW764.78 g/mol
LogP13.54
Rot. Bonds5

About 14,14-dimethyl-8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

14,14-dimethyl-8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 158972005) has the molecular formula C57H41BN2 and a molecular weight of 764.78 g/mol. Its IUPAC name is 14,14-dimethyl-8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name14,14-dimethyl-8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID158972005
Molecular FormulaC57H41BN2
Molecular Weight764.78 g/mol
Exact Mass764.34
IUPAC Name14,14-dimethyl-8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCC1(C)c2ccccc2N2c3ccccc3B(n3c4c(-c5ccccc5)cc(-c5ccccc5)cc4c4cc(-c5ccccc5)cc(-c5ccccc5)c43)c3cccc1c32
InChIInChI=1S/C57H41BN2/c1-57(2)48-28-15-17-32-52(48)59-53-33-18-16-30-50(53)58(51-31-19-29-49(57)56(51)59)60-54-44(40-24-11-5-12-25-40)34-42(38-20-7-3-8-21-38)36-46(54)47-37-43(39-22-9-4-10-23-39)35-45(55(47)60)41-26-13-6-14-27-41/h3-37H,1-2H3
InChIKeyJNXUWWIJMUINHI-UHFFFAOYSA-N
XLogP13.54
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.78
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 14,14-dimethyl-8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene with MolForge

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Related Compounds

8-(1,8-dimethylcarbazol-9-yl)-14,14-dimethyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 156881705
7,7,27,27-tetramethyl-16,18-diphenyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 140684263
27,27-dimethyl-17-phenyl-9-oxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 174014839
25,25-dimethyl-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene
CID 174015515
9,9,27,27-tetramethyl-17-phenyl-2,20-diaza-9-sila-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 174014887
16-(9,9-dimethylfluoren-1-yl)-9,9-dimethyl-19,25-diphenyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaene
CID 174018068
8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9(24),10,12,14(23),15,17,19,21-undecaene
CID 168759491
30,30-dimethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-3,5,7,9(38),10,12,14,16,18,20,22(36),24,26,28,31,33,35(37)-heptadecaene
CID 174126630
8,8,14,14-tetramethyl-11-[4-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 90330276
8,8,14,14-tetramethyl-5-phenyl-17-(4-phenylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 70892815
8,8,14,14-tetramethyl-5,17-bis(3-phenylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 70893126
10-[3-(9,9-dimethylacridin-10-yl)-5-phenylphenyl]-9,9-dimethylacridine
CID 59399603

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 14,14-dimethyl-8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 158972005) is 14,14-dimethyl-8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 14,14-dimethyl-8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 14,14-dimethyl-8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is CC1(C)c2ccccc2N2c3ccccc3B(n3c4c(-c5ccccc5)cc(-c5ccccc5)cc4c4cc(-c5ccccc5)cc(-c5ccccc5)c43)c3cccc1c32.
What is the InChIKey of 14,14-dimethyl-8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The InChIKey is JNXUWWIJMUINHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41BN2/c1-57(2)48-28-15-17-32-52(48)59-53-33-18-16-30-50(53)58(51-31-19-29-49(57)56(51)59)60-54-44(40-24-11-5-12-25-40)34-42(38-20-7-3-8-21-38)36-46(54)47-37-43(39-22-9-4-10-23-39)35-45(55(47)60)41-26-13-6-14-27-41/h3-37H,1-2H3.
What are the key properties of 14,14-dimethyl-8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
14,14-dimethyl-8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 764.78 g/mol, XLogP of 13.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 158972005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).