8-[3-(1-cyclohexa-1,3-dien-1-ylbenzimidazol-2-yl)-1-iodocyclohexa-2,4-dien-1-yl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17-nonaene

C45H35IN4 — CID 129306891

IUPAC8-[3-(1-cyclohexa-1,3-dien-1-ylbenzimidazol-2-yl)-1-iodocyclohexa-2,4-dien-1-yl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17-nonaene
SMILESIC1(N2c3ccccc3-c3c4c(n(-c5ccccc5)c3-c3ccccc32)CCC=C4)C=C(c2nc3ccccc3n2C2=CC=CCC2)C=CC1
InChIInChI=1S/C45H35IN4/c46-45(29-15-16-31(30-45)44-47-37-24-10-14-28-41(37)49(44)33-19-5-2-6-20-33)50-39-26-12-8-22-35(39)42-34-21-7-11-25-38(34)48(32-17-3-1-4-18-32)43(42)36-23-9-13-27-40(36)50/h1-5,7-10,12-19,21-24,26-28,30H,6,11,20,25,29H2
InChIKeyMQTRZMPNAKONBR-UHFFFAOYSA-N
MW758.71 g/mol
LogP11.94
Rot. Bonds4

About 8-[3-(1-cyclohexa-1,3-dien-1-ylbenzimidazol-2-yl)-1-iodocyclohexa-2,4-dien-1-yl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17-nonaene

8-[3-(1-cyclohexa-1,3-dien-1-ylbenzimidazol-2-yl)-1-iodocyclohexa-2,4-dien-1-yl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17-nonaene (PubChem CID 129306891) has the molecular formula C45H35IN4 and a molecular weight of 758.71 g/mol. Its IUPAC name is 8-[3-(1-cyclohexa-1,3-dien-1-ylbenzimidazol-2-yl)-1-iodocyclohexa-2,4-dien-1-yl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17-nonaene.

Molecular Properties

Compound Name8-[3-(1-cyclohexa-1,3-dien-1-ylbenzimidazol-2-yl)-1-iodocyclohexa-2,4-dien-1-yl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17-nonaene
PubChem CID129306891
Molecular FormulaC45H35IN4
Molecular Weight758.71 g/mol
Exact Mass758.19
IUPAC Name8-[3-(1-cyclohexa-1,3-dien-1-ylbenzimidazol-2-yl)-1-iodocyclohexa-2,4-dien-1-yl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17-nonaene
SMILESIC1(N2c3ccccc3-c3c4c(n(-c5ccccc5)c3-c3ccccc32)CCC=C4)C=C(c2nc3ccccc3n2C2=CC=CCC2)C=CC1
InChIInChI=1S/C45H35IN4/c46-45(29-15-16-31(30-45)44-47-37-24-10-14-28-41(37)49(44)33-19-5-2-6-20-33)50-39-26-12-8-22-35(39)42-34-21-7-11-25-38(34)48(32-17-3-1-4-18-32)43(42)36-23-9-13-27-40(36)50/h1-5,7-10,12-19,21-24,26-28,30H,6,11,20,25,29H2
InChIKeyMQTRZMPNAKONBR-UHFFFAOYSA-N
XLogP11.94
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.71
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 8-[3-(1-cyclohexa-1,3-dien-1-ylbenzimidazol-2-yl)-1-iodocyclohexa-2,4-dien-1-yl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17-nonaene with MolForge

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Related Compounds

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CID 169037269
2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole
CID 149340747
2-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole
CID 88966254
1-cyclohexa-1,3-dien-1-yl-2-[4-[7-(4-methylphenyl)-9,9-diphenylfluoren-2-yl]phenyl]benzimidazole
CID 70822200
2-(6-bromonaphthalen-2-yl)-1-cyclohexa-1,3-dien-1-ylbenzimidazole
CID 129163447
1-phenyl-2-(1-phenylbenzimidazol-2-yl)benzimidazole
CID 44622931
9-[4-(10-phenylanthracen-9-yl)phenyl]-1,2-dihydrocarbazole
CID 143437997
2-cyclohexa-1,3-dien-1-yl-1-[4-[6-phenyl-9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]phenyl]benzimidazole
CID 143119528
2-[3,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-cyclohexa-1,3-dien-1-ylimidazo[4,5-b]pyridine
CID 163874887
2-[4-[10-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 166907609
15-cyclohexa-1,3-dien-1-yl-25-phenyl-15,25-diaza-11-azanidaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20-undecaene
CID 163631036

Frequently Asked Questions

What is the IUPAC name of 8-[3-(1-cyclohexa-1,3-dien-1-ylbenzimidazol-2-yl)-1-iodocyclohexa-2,4-dien-1-yl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17-nonaene?
The IUPAC name of 8-[3-(1-cyclohexa-1,3-dien-1-ylbenzimidazol-2-yl)-1-iodocyclohexa-2,4-dien-1-yl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17-nonaene (CID 129306891) is 8-[3-(1-cyclohexa-1,3-dien-1-ylbenzimidazol-2-yl)-1-iodocyclohexa-2,4-dien-1-yl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17-nonaene.
What is the SMILES notation for 8-[3-(1-cyclohexa-1,3-dien-1-ylbenzimidazol-2-yl)-1-iodocyclohexa-2,4-dien-1-yl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17-nonaene?
The canonical SMILES for 8-[3-(1-cyclohexa-1,3-dien-1-ylbenzimidazol-2-yl)-1-iodocyclohexa-2,4-dien-1-yl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17-nonaene is IC1(N2c3ccccc3-c3c4c(n(-c5ccccc5)c3-c3ccccc32)CCC=C4)C=C(c2nc3ccccc3n2C2=CC=CCC2)C=CC1.
What is the InChIKey of 8-[3-(1-cyclohexa-1,3-dien-1-ylbenzimidazol-2-yl)-1-iodocyclohexa-2,4-dien-1-yl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17-nonaene?
The InChIKey is MQTRZMPNAKONBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35IN4/c46-45(29-15-16-31(30-45)44-47-37-24-10-14-28-41(37)49(44)33-19-5-2-6-20-33)50-39-26-12-8-22-35(39)42-34-21-7-11-25-38(34)48(32-17-3-1-4-18-32)43(42)36-23-9-13-27-40(36)50/h1-5,7-10,12-19,21-24,26-28,30H,6,11,20,25,29H2.
What are the key properties of 8-[3-(1-cyclohexa-1,3-dien-1-ylbenzimidazol-2-yl)-1-iodocyclohexa-2,4-dien-1-yl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17-nonaene?
8-[3-(1-cyclohexa-1,3-dien-1-ylbenzimidazol-2-yl)-1-iodocyclohexa-2,4-dien-1-yl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17-nonaene has a molecular weight of 758.71 g/mol, XLogP of 11.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(1-cyclohexa-1,3-dien-1-ylbenzimidazol-2-yl)-1-iodocyclohexa-2,4-dien-1-yl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17-nonaene is sourced from PubChem (CID 129306891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).