10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene

C46H35N5 — CID 165164158

IUPAC10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
SMILESCC(C)(C)c1ccc(-[n+]2[c-]n(-c3cccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6nc54)c3)c3ccccc32)cc1
InChIInChI=1S/C46H35N5/c1-46(2,3)31-24-26-32(27-25-31)48-30-49(43-23-12-11-22-42(43)48)34-16-13-17-35(28-34)51-41-21-10-8-19-37(41)39-29-38-36-18-7-9-20-40(36)50(44(38)47-45(39)51)33-14-5-4-6-15-33/h4-29H,1-3H3
InChIKeyPCCVOLZVXIRSEC-UHFFFAOYSA-N
MW657.82 g/mol
LogP10.59
Rot. Bonds4

About 10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene

10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene (PubChem CID 165164158) has the molecular formula C46H35N5 and a molecular weight of 657.82 g/mol. Its IUPAC name is 10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene.

Molecular Properties

Compound Name10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
PubChem CID165164158
Molecular FormulaC46H35N5
Molecular Weight657.82 g/mol
Exact Mass657.29
IUPAC Name10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
SMILESCC(C)(C)c1ccc(-[n+]2[c-]n(-c3cccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6nc54)c3)c3ccccc32)cc1
InChIInChI=1S/C46H35N5/c1-46(2,3)31-24-26-32(27-25-31)48-30-49(43-23-12-11-22-42(43)48)34-16-13-17-35(28-34)51-41-21-10-8-19-37(41)39-29-38-36-18-7-9-20-40(36)50(44(38)47-45(39)51)33-14-5-4-6-15-33/h4-29H,1-3H3
InChIKeyPCCVOLZVXIRSEC-UHFFFAOYSA-N
XLogP10.59
TPSA31.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.82
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;platinum
CID 165164157
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(3,4-dimethylphenyl)carbazole
CID 168831386
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 168813456
9-(4-tert-butyl-6-phenyl-2-pyridinyl)-3-carbazol-9-yl-2-[3-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 166564498
9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazole
CID 159036462
9-phenyl-1-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)carbazole
CID 154594943
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
14-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-10-(4-tert-butyl-2-pyridinyl)-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene
CID 154595072
15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-19-(4-tert-butyl-2-pyridinyl)-8-oxa-15,19-diazahexacyclo[14.11.0.02,7.09,14.018,26.020,25]heptacosa-1(16),2,4,6,9,11,13,17,20,22,24,26-dodecaene
CID 163766756
9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 171610260
10-[3-[3-(4-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;platinum
CID 165164155
10-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-(4-tert-butyl-2-pyridinyl)-18-methyl-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene
CID 154594983

Frequently Asked Questions

What is the IUPAC name of 10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
The IUPAC name of 10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene (CID 165164158) is 10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene.
What is the SMILES notation for 10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
The canonical SMILES for 10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene is CC(C)(C)c1ccc(-[n+]2[c-]n(-c3cccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6nc54)c3)c3ccccc32)cc1.
What is the InChIKey of 10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
The InChIKey is PCCVOLZVXIRSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N5/c1-46(2,3)31-24-26-32(27-25-31)48-30-49(43-23-12-11-22-42(43)48)34-16-13-17-35(28-34)51-41-21-10-8-19-37(41)39-29-38-36-18-7-9-20-40(36)50(44(38)47-45(39)51)33-14-5-4-6-15-33/h4-29H,1-3H3.
What are the key properties of 10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene has a molecular weight of 657.82 g/mol, XLogP of 10.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene is sourced from PubChem (CID 165164158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).