4-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene

C45H32N4O — CID 176735516

IUPAC4-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
SMILES[2H]C([2H])([2H])N1CN(c2cccc(Oc3ccc4c5ccccc5n(-c5ccc6c(n5)C5c7ccccc7C6c6ccccc65)c4c3)c2)c2ccccc21
InChIInChI=1S/C45H32N4O/c1-47-27-48(40-20-9-8-19-39(40)47)28-11-10-12-29(25-28)50-30-21-22-32-31-13-6-7-18-38(31)49(41(32)26-30)42-24-23-37-43-33-14-2-4-16-35(33)44(45(37)46-42)36-17-5-3-15-34(36)43/h2-26,43-44H,27H2,1H3/i1D3
InChIKeyJWOLQFUWWIAVJQ-FIBGUPNXSA-N
MW647.80 g/mol
LogP10.50
Rot. Bonds5

About 4-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene

4-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene (PubChem CID 176735516) has the molecular formula C45H32N4O and a molecular weight of 647.80 g/mol. Its IUPAC name is 4-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name4-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
PubChem CID176735516
Molecular FormulaC45H32N4O
Molecular Weight647.80 g/mol
Exact Mass647.28
IUPAC Name4-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
SMILES[2H]C([2H])([2H])N1CN(c2cccc(Oc3ccc4c5ccccc5n(-c5ccc6c(n5)C5c7ccccc7C6c6ccccc65)c4c3)c2)c2ccccc21
InChIInChI=1S/C45H32N4O/c1-47-27-48(40-20-9-8-19-39(40)47)28-11-10-12-29(25-28)50-30-21-22-32-31-13-6-7-18-38(31)49(41(32)26-30)42-24-23-37-43-33-14-2-4-16-35(33)44(45(37)46-42)36-17-5-3-15-34(36)43/h2-26,43-44H,27H2,1H3/i1D3
InChIKeyJWOLQFUWWIAVJQ-FIBGUPNXSA-N
XLogP10.50
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.80
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene with MolForge

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Related Compounds

2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-phenylcarbazole
CID 165154915
9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 167401517
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(dideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 176635688
9-(1-methylpyrrolo[3,2-c]pyridin-6-yl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 162476216
6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene
CID 171576405
1-methyl-3-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-2H-benzo[e]benzimidazole
CID 164731668
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole
CID 159074989
9-pyridin-2-yl-2-[3-(3,5,6-trimethyl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 155606671
2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-(2-phenanthren-1-yl-2-adamantyl)-2-pyridinyl]carbazole
CID 162696377
9-[4-(9H-fluoren-9-yl)-2-pyridinyl]-2-[[4-(3-methyl-2H-benzimidazol-1-yl)-2-pyridinyl]oxy]carbazole
CID 168848410
2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-phenyl-2-pyridinyl)carbazole
CID 167401547
9-(4-tert-butyl-2-pyridinyl)-2-[3-(2,6-diphenylphenyl)-5-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 153490664

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene?
The IUPAC name of 4-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene (CID 176735516) is 4-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 4-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene?
The canonical SMILES for 4-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene is [2H]C([2H])([2H])N1CN(c2cccc(Oc3ccc4c5ccccc5n(-c5ccc6c(n5)C5c7ccccc7C6c6ccccc65)c4c3)c2)c2ccccc21.
What is the InChIKey of 4-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene?
The InChIKey is JWOLQFUWWIAVJQ-FIBGUPNXSA-N. The full InChI is InChI=1S/C45H32N4O/c1-47-27-48(40-20-9-8-19-39(40)47)28-11-10-12-29(25-28)50-30-21-22-32-31-13-6-7-18-38(31)49(41(32)26-30)42-24-23-37-43-33-14-2-4-16-35(33)44(45(37)46-42)36-17-5-3-15-34(36)43/h2-26,43-44H,27H2,1H3/i1D3.
What are the key properties of 4-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene?
4-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene has a molecular weight of 647.80 g/mol, XLogP of 10.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 176735516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).