3-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazol-1-yl]-9-phenylcarbazole

C43H26BN3O2 — CID 171723281

IUPAC3-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazol-1-yl]-9-phenylcarbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-n4c(-c5cc6c7c(c5)Oc5ccccc5B7c5ccccc5O6)nc5ccccc54)ccc32)cc1
InChIInChI=1S/C43H26BN3O2/c1-2-12-28(13-3-1)46-35-18-8-4-14-30(35)31-26-29(22-23-36(31)46)47-37-19-9-7-17-34(37)45-43(47)27-24-40-42-41(25-27)49-39-21-11-6-16-33(39)44(42)32-15-5-10-20-38(32)48-40/h1-26H
InChIKeyBRMSOCQWEBNVIL-UHFFFAOYSA-N
MW627.51 g/mol
LogP8.52
Rot. Bonds3

About 3-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazol-1-yl]-9-phenylcarbazole

3-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazol-1-yl]-9-phenylcarbazole (PubChem CID 171723281) has the molecular formula C43H26BN3O2 and a molecular weight of 627.51 g/mol. Its IUPAC name is 3-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazol-1-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazol-1-yl]-9-phenylcarbazole
PubChem CID171723281
Molecular FormulaC43H26BN3O2
Molecular Weight627.51 g/mol
Exact Mass627.21
IUPAC Name3-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazol-1-yl]-9-phenylcarbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-n4c(-c5cc6c7c(c5)Oc5ccccc5B7c5ccccc5O6)nc5ccccc54)ccc32)cc1
InChIInChI=1S/C43H26BN3O2/c1-2-12-28(13-3-1)46-35-18-8-4-14-30(35)31-26-29(22-23-36(31)46)47-37-19-9-7-17-34(37)45-43(47)27-24-40-42-41(25-27)49-39-21-11-6-16-33(39)44(42)32-15-5-10-20-38(32)48-40/h1-26H
InChIKeyBRMSOCQWEBNVIL-UHFFFAOYSA-N
XLogP8.52
TPSA41.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.51
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazol-1-yl]-9-phenylcarbazole with MolForge

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Related Compounds

3-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazol-3-yl]-9-phenylcarbazole
CID 123773777
9-[4-(20,26-dioxa-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27,29,31-pentadecaen-23-yl)phenyl]carbazole
CID 144878930
9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole
CID 123830554
9-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]carbazole
CID 58500868
9-(17-carbazol-9-yl-11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl)carbazole
CID 163701316
9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-3-(10-phenylanthracen-9-yl)carbazole
CID 171783235
18-(4-carbazol-9-ylphenyl)-11,25-diphenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene
CID 144879554
9-[4-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 58470934
3-carbazol-9-yl-9-[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]carbazole
CID 156678273
10-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-16-phenyl-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,14,17,19,21-decaene
CID 155603126
14-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-methyl-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 174112053
3-[3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenyl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole
CID 126493490

Frequently Asked Questions

What is the IUPAC name of 3-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazol-1-yl]-9-phenylcarbazole?
The IUPAC name of 3-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazol-1-yl]-9-phenylcarbazole (CID 171723281) is 3-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazol-1-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazol-1-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazol-1-yl]-9-phenylcarbazole is c1ccc(-n2c3ccccc3c3cc(-n4c(-c5cc6c7c(c5)Oc5ccccc5B7c5ccccc5O6)nc5ccccc54)ccc32)cc1.
What is the InChIKey of 3-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazol-1-yl]-9-phenylcarbazole?
The InChIKey is BRMSOCQWEBNVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26BN3O2/c1-2-12-28(13-3-1)46-35-18-8-4-14-30(35)31-26-29(22-23-36(31)46)47-37-19-9-7-17-34(37)45-43(47)27-24-40-42-41(25-27)49-39-21-11-6-16-33(39)44(42)32-15-5-10-20-38(32)48-40/h1-26H.
What are the key properties of 3-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazol-1-yl]-9-phenylcarbazole?
3-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazol-1-yl]-9-phenylcarbazole has a molecular weight of 627.51 g/mol, XLogP of 8.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazol-1-yl]-9-phenylcarbazole is sourced from PubChem (CID 171723281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).