12-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzo[b]carbazol-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C43H30N2 — CID 145051771

IUPAC12-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzo[b]carbazol-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESC=C/C=C(\C=C/C)n1c2ccc(-n3c4ccc5ccccc5c4c4c5ccccc5ccc43)cc2c2cc3ccccc3cc21
InChIInChI=1S/C43H30N2/c1-3-11-32(12-4-2)44-38-24-21-33(27-37(38)36-25-30-15-5-6-16-31(30)26-41(36)44)45-39-22-19-28-13-7-9-17-34(28)42(39)43-35-18-10-8-14-29(35)20-23-40(43)45/h3-27H,1H2,2H3/b12-4-,32-11+
InChIKeyDNSOGFYVCMCPMQ-KIYGKILHSA-N
MW574.73 g/mol
LogP11.95
Rot. Bonds4

About 12-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzo[b]carbazol-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzo[b]carbazol-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 145051771) has the molecular formula C43H30N2 and a molecular weight of 574.73 g/mol. Its IUPAC name is 12-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzo[b]carbazol-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name12-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzo[b]carbazol-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID145051771
Molecular FormulaC43H30N2
Molecular Weight574.73 g/mol
Exact Mass574.24
IUPAC Name12-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzo[b]carbazol-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESC=C/C=C(\C=C/C)n1c2ccc(-n3c4ccc5ccccc5c4c4c5ccccc5ccc43)cc2c2cc3ccccc3cc21
InChIInChI=1S/C43H30N2/c1-3-11-32(12-4-2)44-38-24-21-33(27-37(38)36-25-30-15-5-6-16-31(30)26-41(36)44)45-39-22-19-28-13-7-9-17-34(28)42(39)43-35-18-10-8-14-29(35)20-23-40(43)45/h3-27H,1H2,2H3/b12-4-,32-11+
InChIKeyDNSOGFYVCMCPMQ-KIYGKILHSA-N
XLogP11.95
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzo[b]carbazol-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

3-[4-[2-ethenyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9-naphthalen-2-ylcarbazole
CID 145381399
3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole
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9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,6-dimethylcarbazole
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3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole
CID 142321916
4-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole
CID 146535446
3-(9H-carbazol-3-yl)-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole
CID 144645714
(2Z,3E)-2-ethylidene-6-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]-1,1-dimethyl-9-(9-phenylcarbazol-3-yl)-3-prop-2-enylidenecyclopenta[b]carbazole
CID 142308521
12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 59103404
12-[6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-9-[4-[4,6-bis[4-[3,6-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)carbazol-9-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 132605987
9-phenyl-14-(9-phenylcarbazol-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;prop-1-ene
CID 145334335
CID 174098939
CID 174098939
[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylcarbazol-3-yl]-diphenylborane
CID 144597046

Frequently Asked Questions

What is the IUPAC name of 12-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzo[b]carbazol-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 12-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzo[b]carbazol-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 145051771) is 12-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzo[b]carbazol-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 12-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzo[b]carbazol-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 12-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzo[b]carbazol-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is C=C/C=C(\C=C/C)n1c2ccc(-n3c4ccc5ccccc5c4c4c5ccccc5ccc43)cc2c2cc3ccccc3cc21.
What is the InChIKey of 12-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzo[b]carbazol-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is DNSOGFYVCMCPMQ-KIYGKILHSA-N. The full InChI is InChI=1S/C43H30N2/c1-3-11-32(12-4-2)44-38-24-21-33(27-37(38)36-25-30-15-5-6-16-31(30)26-41(36)44)45-39-22-19-28-13-7-9-17-34(28)42(39)43-35-18-10-8-14-29(35)20-23-40(43)45/h3-27H,1H2,2H3/b12-4-,32-11+.
What are the key properties of 12-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzo[b]carbazol-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
12-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzo[b]carbazol-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 574.73 g/mol, XLogP of 11.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzo[b]carbazol-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 145051771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).