12-cyclohexa-1,3-dien-1-yl-16-[(3E)-hepta-1,3,5-trien-3-yl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C35H28N2 — CID 144925974

IUPAC12-cyclohexa-1,3-dien-1-yl-16-[(3E)-hepta-1,3,5-trien-3-yl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
SMILESC=C/C(=C\C=CC)n1c2ccccc2c2cc3c4ccc5ccccc5c4n(C4=CC=CCC4)c3cc21
InChIInChI=1S/C35H28N2/c1-3-5-14-25(4-2)36-32-19-12-11-18-28(32)30-22-31-29-21-20-24-13-9-10-17-27(24)35(29)37(34(31)23-33(30)36)26-15-7-6-8-16-26/h3-7,9-15,17-23H,2,8,16H2,1H3/b5-3?,25-14+
InChIKeyZOGYOQKWFAULIO-GYXDOCOJSA-N
MW476.62 g/mol
LogP9.85
Rot. Bonds4

About 12-cyclohexa-1,3-dien-1-yl-16-[(3E)-hepta-1,3,5-trien-3-yl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

12-cyclohexa-1,3-dien-1-yl-16-[(3E)-hepta-1,3,5-trien-3-yl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 144925974) has the molecular formula C35H28N2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 12-cyclohexa-1,3-dien-1-yl-16-[(3E)-hepta-1,3,5-trien-3-yl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

Compound Name12-cyclohexa-1,3-dien-1-yl-16-[(3E)-hepta-1,3,5-trien-3-yl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
PubChem CID144925974
Molecular FormulaC35H28N2
Molecular Weight476.62 g/mol
Exact Mass476.23
IUPAC Name12-cyclohexa-1,3-dien-1-yl-16-[(3E)-hepta-1,3,5-trien-3-yl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
SMILESC=C/C(=C\C=CC)n1c2ccccc2c2cc3c4ccc5ccccc5c4n(C4=CC=CCC4)c3cc21
InChIInChI=1S/C35H28N2/c1-3-5-14-25(4-2)36-32-19-12-11-18-28(32)30-22-31-29-21-20-24-13-9-10-17-27(24)35(29)37(34(31)23-33(30)36)26-15-7-6-8-16-26/h3-7,9-15,17-23H,2,8,16H2,1H3/b5-3?,25-14+
InChIKeyZOGYOQKWFAULIO-GYXDOCOJSA-N
XLogP9.85
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-cyclohexa-1,3-dien-1-yl-16-[(3E)-hepta-1,3,5-trien-3-yl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene 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

11-cyclohexa-1,3-dien-1-yl-12-phenylindolo[2,3-a]carbazole
CID 134390608
2-(9H-carbazol-3-yl)-9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]carbazole
CID 145126088
16-cyclohexa-1,3-dien-1-yl-12-(3-phenyl-1,4,4a,8a-tetrahydroquinoxalin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 134604190
11-cyclohexa-1,3-dien-1-yl-9-phenylbenzo[a]carbazol-6-ol
CID 174308160
2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazole
CID 155323560
(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)boronic acid
CID 153238097
8-[9-methyl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole;(3Z)-penta-1,3-diene
CID 144919690
3-[9-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142364492
11-[(3E)-penta-1,3-dien-3-yl]-5-phenylindolo[3,2-b]carbazole
CID 126538258
7-cyclohexa-1,3-dien-1-yl-10-[5-(9-phenylcarbazol-3-yl)naphthalen-1-yl]benzo[c]carbazole
CID 139481313
14-[4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazol-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 144508272
1-cyclohexa-1,3-dien-1-yl-2-methylquinazolin-4-one
CID 53440912

Frequently Asked Questions

What is the IUPAC name of 12-cyclohexa-1,3-dien-1-yl-16-[(3E)-hepta-1,3,5-trien-3-yl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The IUPAC name of 12-cyclohexa-1,3-dien-1-yl-16-[(3E)-hepta-1,3,5-trien-3-yl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 144925974) is 12-cyclohexa-1,3-dien-1-yl-16-[(3E)-hepta-1,3,5-trien-3-yl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.
What is the SMILES notation for 12-cyclohexa-1,3-dien-1-yl-16-[(3E)-hepta-1,3,5-trien-3-yl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The canonical SMILES for 12-cyclohexa-1,3-dien-1-yl-16-[(3E)-hepta-1,3,5-trien-3-yl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is C=C/C(=C\C=CC)n1c2ccccc2c2cc3c4ccc5ccccc5c4n(C4=CC=CCC4)c3cc21.
What is the InChIKey of 12-cyclohexa-1,3-dien-1-yl-16-[(3E)-hepta-1,3,5-trien-3-yl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The InChIKey is ZOGYOQKWFAULIO-GYXDOCOJSA-N. The full InChI is InChI=1S/C35H28N2/c1-3-5-14-25(4-2)36-32-19-12-11-18-28(32)30-22-31-29-21-20-24-13-9-10-17-27(24)35(29)37(34(31)23-33(30)36)26-15-7-6-8-16-26/h3-7,9-15,17-23H,2,8,16H2,1H3/b5-3?,25-14+.
What are the key properties of 12-cyclohexa-1,3-dien-1-yl-16-[(3E)-hepta-1,3,5-trien-3-yl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
12-cyclohexa-1,3-dien-1-yl-16-[(3E)-hepta-1,3,5-trien-3-yl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 476.62 g/mol, XLogP of 9.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclohexa-1,3-dien-1-yl-16-[(3E)-hepta-1,3,5-trien-3-yl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 144925974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).