(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

C59H47N3 — CID 142308521

IUPAC(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
SMILESC=C/C=C1C(=C/C)\C(C)(C)c2cc3c(cc2\1)c1cc(-c2ccc4c(c2)c2ccccc2n4C(/C=C\C)=C/C=C)ccc1n3-c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C59H47N3/c1-7-18-40(19-8-2)60-53-25-16-14-23-44(53)47-33-38(27-30-55(47)60)39-28-31-56-48(34-39)50-36-46-43(20-9-3)51(10-4)59(5,6)52(46)37-58(50)62(56)42-29-32-57-49(35-42)45-24-15-17-26-54(45)61(57)41-21-12-11-13-22-41/h7-37H,1,3H2,2,4-6H3/b19-8-,40-18+,43-20-,51-10+
InChIKeyNKLQZHJEUVBJJC-HYEDKIMPSA-N
MW798.05 g/mol
LogP16.07
Rot. Bonds7

About (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

(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 (PubChem CID 142308521) has the molecular formula C59H47N3 and a molecular weight of 798.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142308521
Molecular FormulaC59H47N3
Molecular Weight798.05 g/mol
Exact Mass797.38
IUPAC Name(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
SMILESC=C/C=C1C(=C/C)\C(C)(C)c2cc3c(cc2\1)c1cc(-c2ccc4c(c2)c2ccccc2n4C(/C=C\C)=C/C=C)ccc1n3-c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C59H47N3/c1-7-18-40(19-8-2)60-53-25-16-14-23-44(53)47-33-38(27-30-55(47)60)39-28-31-56-48(34-39)50-36-46-43(20-9-3)51(10-4)59(5,6)52(46)37-58(50)62(56)42-29-32-57-49(35-42)45-24-15-17-26-54(45)61(57)41-21-12-11-13-22-41/h7-37H,1,3H2,2,4-6H3/b19-8-,40-18+,43-20-,51-10+
InChIKeyNKLQZHJEUVBJJC-HYEDKIMPSA-N
XLogP16.07
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.05
LogP ≤ 516.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole
CID 142321916
3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole
CID 145269130
7,7-dimethyl-2,5-bis(9-phenylcarbazol-3-yl)indeno[2,1-b]carbazole
CID 89472025
2-carbazol-9-yl-7,7-dimethyl-5-(4-phenylphenyl)indeno[2,1-b]carbazole;7,7-dimethyl-2-[4-(9-phenylcarbazol-3-yl)phenyl]-5-(4-phenylphenyl)indeno[2,1-b]carbazole
CID 159588417
(2Z,3E)-9-[4-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]phenyl]-3-ethylidene-1,1-dimethyl-2-prop-2-enylidenecyclopenta[b]carbazole
CID 156642998
buta-1,3-diene;3-ethyl-6-[4-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
CID 145212546
(1E)-1-ethylidene-3,3-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-2-prop-2-enylideneinden-5-amine
CID 174102073
N-[(1E,3Z)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]penta-1,3-dienyl]methanimine
CID 139538566
3-[3-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]-5-phenylphenyl]-9-phenylcarbazole
CID 129225827
2-carbazol-9-yl-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 139504500
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole
CID 129136328
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-[(3E)-hexa-1,3,5-trien-3-yl]carbazole
CID 142521204

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C=C1C(=C/C)\C(C)(C)c2cc3c(cc2\1)c1cc(-c2ccc4c(c2)c2ccccc2n4C(/C=C\C)=C/C=C)ccc1n3-c1ccc2c(c1)c1ccccc1n2-c1ccccc1.
What is the InChIKey of (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?
The InChIKey is NKLQZHJEUVBJJC-HYEDKIMPSA-N. The full InChI is InChI=1S/C59H47N3/c1-7-18-40(19-8-2)60-53-25-16-14-23-44(53)47-33-38(27-30-55(47)60)39-28-31-56-48(34-39)50-36-46-43(20-9-3)51(10-4)59(5,6)52(46)37-58(50)62(56)42-29-32-57-49(35-42)45-24-15-17-26-54(45)61(57)41-21-12-11-13-22-41/h7-37H,1,3H2,2,4-6H3/b19-8-,40-18+,43-20-,51-10+.
What are the key properties of (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?
(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 has a molecular weight of 798.05 g/mol, XLogP of 16.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142308521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).