14-[4-(3,4-dihydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),4,11,15(20)-pentaene

C40H38N2 — CID 174244687

IUPAC14-[4-(3,4-dihydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),4,11,15(20)-pentaene
SMILESC1=CC2=C(CC1)N(c1ccccc1)C1C=Cc3c(c4c(n3C3=CCC(C5=CCCc6ccccc65)C=C3)CCCC4)C21
InChIInChI=1S/C40H38N2/c1-2-13-29(14-3-1)41-35-19-8-6-16-33(35)39-37(41)25-26-38-40(39)34-17-7-9-20-36(34)42(38)30-23-21-28(22-24-30)32-18-10-12-27-11-4-5-15-31(27)32/h1-6,11,13-16,18,21,23-26,28,37,39H,7-10,12,17,19-20,22H2
InChIKeyHONWGAKJWZPIJB-UHFFFAOYSA-N
MW546.76 g/mol
LogP9.42
Rot. Bonds3

About 14-[4-(3,4-dihydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),4,11,15(20)-pentaene

14-[4-(3,4-dihydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),4,11,15(20)-pentaene (PubChem CID 174244687) has the molecular formula C40H38N2 and a molecular weight of 546.76 g/mol. Its IUPAC name is 14-[4-(3,4-dihydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),4,11,15(20)-pentaene.

Molecular Properties

Compound Name14-[4-(3,4-dihydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),4,11,15(20)-pentaene
PubChem CID174244687
Molecular FormulaC40H38N2
Molecular Weight546.76 g/mol
Exact Mass546.30
IUPAC Name14-[4-(3,4-dihydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),4,11,15(20)-pentaene
SMILESC1=CC2=C(CC1)N(c1ccccc1)C1C=Cc3c(c4c(n3C3=CCC(C5=CCCc6ccccc65)C=C3)CCCC4)C21
InChIInChI=1S/C40H38N2/c1-2-13-29(14-3-1)41-35-19-8-6-16-33(35)39-37(41)25-26-38-40(39)34-17-7-9-20-36(34)42(38)30-23-21-28(22-24-30)32-18-10-12-27-11-4-5-15-31(27)32/h1-6,11,13-16,18,21,23-26,28,37,39H,7-10,12,17,19-20,22H2
InChIKeyHONWGAKJWZPIJB-UHFFFAOYSA-N
XLogP9.42
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.76
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14-[4-(3,4-dihydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),4,11,15(20)-pentaene with MolForge

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Related Compounds

9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole
CID 137397812
14-(4,4a,5,6-tetrahydronaphthalen-2-yl)-9-(4-naphthalen-1-ylphenyl)-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15(20)-hexaene
CID 174290081
5-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2,3,4,5a,7b,10,11,11a,12b-decahydro-[1]benzofuro[3,2-c]carbazole
CID 134390677
9-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)carbazole
CID 145272973
N-[4-[4-[(9-cyclohexa-1,5-dien-1-yl-4a,7,8,9a-tetrahydrocarbazol-2-yl)-(cyclohexen-1-yl)amino]phenyl]cyclohexa-1,3-dien-1-yl]-N,9-diphenyl-2,3,5,6-tetrahydrocarbazol-2-amine
CID 170002077
14,25-bis(3-phenylphenyl)-14,25-diazahexacyclo[13.11.0.02,7.08,13.018,26.019,24]hexacosa-2(7),3,8,10,12,16,18(26),19,21,23-decaene
CID 170097250
5-(8'a-methyl-3-phenylspiro[4a,9a-dihydroxanthene-9,9'-8H-xanthene]-2'-yl)-9-cyclohexa-1,5-dien-1-yl-1,2,3,4,5,6-hexahydrocarbazole
CID 135159365
9-(4-phenylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)carbazole
CID 129022406
N-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-N-[4-[4-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline
CID 167211102
9-[4-(4-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]carbazole
CID 129310423
6-[3,5-bis(9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)phenyl]-9-phenyl-1,2,3,4-tetrahydrocarbazole
CID 58663485
2-tert-butyl-1,3-diphenyl-4,5,6,7-tetrahydroindole
CID 10711446

Frequently Asked Questions

What is the IUPAC name of 14-[4-(3,4-dihydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),4,11,15(20)-pentaene?
The IUPAC name of 14-[4-(3,4-dihydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),4,11,15(20)-pentaene (CID 174244687) is 14-[4-(3,4-dihydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),4,11,15(20)-pentaene.
What is the SMILES notation for 14-[4-(3,4-dihydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),4,11,15(20)-pentaene?
The canonical SMILES for 14-[4-(3,4-dihydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),4,11,15(20)-pentaene is C1=CC2=C(CC1)N(c1ccccc1)C1C=Cc3c(c4c(n3C3=CCC(C5=CCCc6ccccc65)C=C3)CCCC4)C21.
What is the InChIKey of 14-[4-(3,4-dihydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),4,11,15(20)-pentaene?
The InChIKey is HONWGAKJWZPIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N2/c1-2-13-29(14-3-1)41-35-19-8-6-16-33(35)39-37(41)25-26-38-40(39)34-17-7-9-20-36(34)42(38)30-23-21-28(22-24-30)32-18-10-12-27-11-4-5-15-31(27)32/h1-6,11,13-16,18,21,23-26,28,37,39H,7-10,12,17,19-20,22H2.
What are the key properties of 14-[4-(3,4-dihydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),4,11,15(20)-pentaene?
14-[4-(3,4-dihydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),4,11,15(20)-pentaene has a molecular weight of 546.76 g/mol, XLogP of 9.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-(3,4-dihydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),4,11,15(20)-pentaene is sourced from PubChem (CID 174244687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).