13-[4-[1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-2H-benzimidazol-2-yl]cyclohexa-1,5-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),20-decaene

C42H37N3 — CID 155395715

IUPAC13-[4-[1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-2H-benzimidazol-2-yl]cyclohexa-1,5-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),20-decaene
SMILESCC1C=CC(N2c3ccccc3N(C)C2C2C=CC(c3c4ccc5c(c4nc4c3ccc3ccccc34)C=CCC5)=CC2)=CC1
InChIInChI=1S/C42H37N3/c1-27-15-23-32(24-16-27)45-38-14-8-7-13-37(38)44(2)42(45)31-19-17-30(18-20-31)39-35-25-21-28-9-3-5-11-33(28)40(35)43-41-34-12-6-4-10-29(34)22-26-36(39)41/h3,5-9,11-15,17-19,21-27,31,42H,4,10,16,20H2,1-2H3
InChIKeyOGNSAMNBJALBMY-UHFFFAOYSA-N
MW583.78 g/mol
LogP10.22
Rot. Bonds3

About 13-[4-[1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-2H-benzimidazol-2-yl]cyclohexa-1,5-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),20-decaene

13-[4-[1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-2H-benzimidazol-2-yl]cyclohexa-1,5-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),20-decaene (PubChem CID 155395715) has the molecular formula C42H37N3 and a molecular weight of 583.78 g/mol. Its IUPAC name is 13-[4-[1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-2H-benzimidazol-2-yl]cyclohexa-1,5-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),20-decaene.

Molecular Properties

Compound Name13-[4-[1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-2H-benzimidazol-2-yl]cyclohexa-1,5-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),20-decaene
PubChem CID155395715
Molecular FormulaC42H37N3
Molecular Weight583.78 g/mol
Exact Mass583.30
IUPAC Name13-[4-[1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-2H-benzimidazol-2-yl]cyclohexa-1,5-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),20-decaene
SMILESCC1C=CC(N2c3ccccc3N(C)C2C2C=CC(c3c4ccc5c(c4nc4c3ccc3ccccc34)C=CCC5)=CC2)=CC1
InChIInChI=1S/C42H37N3/c1-27-15-23-32(24-16-27)45-38-14-8-7-13-37(38)44(2)42(45)31-19-17-30(18-20-31)39-35-25-21-28-9-3-5-11-33(28)40(35)43-41-34-12-6-4-10-29(34)22-26-36(39)41/h3,5-9,11-15,17-19,21-27,31,42H,4,10,16,20H2,1-2H3
InChIKeyOGNSAMNBJALBMY-UHFFFAOYSA-N
XLogP10.22
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.78
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-[4-[1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-2H-benzimidazol-2-yl]cyclohexa-1,5-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),20-decaene with MolForge

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Related Compounds

1,2-dihydrophenanthrene;methane
CID 142233557
CID 175958969
CID 175958969
2-(4-methylcyclohexa-1,5-dien-1-yl)-9,10-dinaphthalen-2-ylanthracene
CID 143250486
2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,13,15,17(22),20-nonaene
CID 129174545
9-(4-methylcyclohexa-1,5-dien-1-yl)-10-(6-methylcyclohex-3-en-1-yl)-2,3-dihydroanthracene
CID 163953607
13-[2-[1-[1-(2-ethyl-5,6-dihydronaphthalen-1-yl)naphthalen-2-yl]propan-2-yl]phenyl]-21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaene
CID 142046152
2-(7,8-dihydrophenanthren-3-yl)-6-phenanthren-3-yl-9,10-diphenylanthracene
CID 59766384
2-chloro-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline;ethane
CID 145334054
13,13-dimethyl-5-(2-phenyl-5,6-dihydronaphthalen-1-yl)-10-(2-phenylnaphthalen-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70886330
6-methyl-1,2-dihydrochrysene
CID 143566629
4-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 170042176
decyl(triethoxy)silane;1,2-dihydrochrysene
CID 174887506

Frequently Asked Questions

What is the IUPAC name of 13-[4-[1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-2H-benzimidazol-2-yl]cyclohexa-1,5-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),20-decaene?
The IUPAC name of 13-[4-[1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-2H-benzimidazol-2-yl]cyclohexa-1,5-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),20-decaene (CID 155395715) is 13-[4-[1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-2H-benzimidazol-2-yl]cyclohexa-1,5-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),20-decaene.
What is the SMILES notation for 13-[4-[1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-2H-benzimidazol-2-yl]cyclohexa-1,5-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),20-decaene?
The canonical SMILES for 13-[4-[1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-2H-benzimidazol-2-yl]cyclohexa-1,5-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),20-decaene is CC1C=CC(N2c3ccccc3N(C)C2C2C=CC(c3c4ccc5c(c4nc4c3ccc3ccccc34)C=CCC5)=CC2)=CC1.
What is the InChIKey of 13-[4-[1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-2H-benzimidazol-2-yl]cyclohexa-1,5-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),20-decaene?
The InChIKey is OGNSAMNBJALBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N3/c1-27-15-23-32(24-16-27)45-38-14-8-7-13-37(38)44(2)42(45)31-19-17-30(18-20-31)39-35-25-21-28-9-3-5-11-33(28)40(35)43-41-34-12-6-4-10-29(34)22-26-36(39)41/h3,5-9,11-15,17-19,21-27,31,42H,4,10,16,20H2,1-2H3.
What are the key properties of 13-[4-[1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-2H-benzimidazol-2-yl]cyclohexa-1,5-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),20-decaene?
13-[4-[1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-2H-benzimidazol-2-yl]cyclohexa-1,5-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),20-decaene has a molecular weight of 583.78 g/mol, XLogP of 10.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[1-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-2H-benzimidazol-2-yl]cyclohexa-1,5-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),20-decaene is sourced from PubChem (CID 155395715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).