benzene;3-[4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-[(2E)-hepta-2,6-dien-2-yl]isoindol-2-yl]-9-ethylcarbazole

C47H46N2 — CID 144775352

IUPACbenzene;3-[4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-[(2E)-hepta-2,6-dien-2-yl]isoindol-2-yl]-9-ethylcarbazole
SMILESC=CCC/C=C(\C)c1c(C2C=CC=CC2)cc2cn(-c3ccc4c(c3)c3ccccc3n4CC)cc2c1C1=CC=CCC1.c1ccccc1
InChIInChI=1S/C41H40N2.C6H6/c1-4-6-9-16-29(3)40-35(30-17-10-7-11-18-30)25-32-27-42(28-37(32)41(40)31-19-12-8-13-20-31)33-23-24-39-36(26-33)34-21-14-15-22-38(34)43(39)5-2;1-2-4-6-5-3-1/h4,7-8,10-12,14-17,19,21-28,30H,1,5-6,9,13,18,20H2,2-3H3;1-6H/b29-16+;
InChIKeyHCGZLSTXPFSZDS-HKTWBEKXSA-N
MW638.90 g/mol
LogP13.15
Rot. Bonds8

About benzene;3-[4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-[(2E)-hepta-2,6-dien-2-yl]isoindol-2-yl]-9-ethylcarbazole

benzene;3-[4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-[(2E)-hepta-2,6-dien-2-yl]isoindol-2-yl]-9-ethylcarbazole (PubChem CID 144775352) has the molecular formula C47H46N2 and a molecular weight of 638.90 g/mol. Its IUPAC name is benzene;3-[4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-[(2E)-hepta-2,6-dien-2-yl]isoindol-2-yl]-9-ethylcarbazole.

Molecular Properties

Compound Namebenzene;3-[4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-[(2E)-hepta-2,6-dien-2-yl]isoindol-2-yl]-9-ethylcarbazole
PubChem CID144775352
Molecular FormulaC47H46N2
Molecular Weight638.90 g/mol
Exact Mass638.37
IUPAC Namebenzene;3-[4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-[(2E)-hepta-2,6-dien-2-yl]isoindol-2-yl]-9-ethylcarbazole
SMILESC=CCC/C=C(\C)c1c(C2C=CC=CC2)cc2cn(-c3ccc4c(c3)c3ccccc3n4CC)cc2c1C1=CC=CCC1.c1ccccc1
InChIInChI=1S/C41H40N2.C6H6/c1-4-6-9-16-29(3)40-35(30-17-10-7-11-18-30)25-32-27-42(28-37(32)41(40)31-19-12-8-13-20-31)33-23-24-39-36(26-33)34-21-14-15-22-38(34)43(39)5-2;1-2-4-6-5-3-1/h4,7-8,10-12,14-17,19,21-28,30H,1,5-6,9,13,18,20H2,2-3H3;1-6H/b29-16+;
InChIKeyHCGZLSTXPFSZDS-HKTWBEKXSA-N
XLogP13.15
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.90
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-cyclohexa-1,3-dien-1-yl-1,3,4,6,7-pentakis-phenylisoindol-2-yl)-9-ethylcarbazole
CID 138548369
9-[4-[4-cyclohexa-2,4-dien-1-yl-6-[3-cyclohexa-1,3-dien-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-14-phenyl-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
CID 167072477
3-(3-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)-6,9-diphenylcarbazole
CID 70995676
3-(4-benzyl-5,6,7-triphenylisoindol-2-yl)-9-ethylcarbazole
CID 144696570
3-cyclohexa-2,4-dien-1-yl-9-phenylcarbazole
CID 129238287
1-cyclohexa-2,4-dien-1-yl-2-propylbenzene
CID 156826957
3-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[4-(8-phenyldibenzofuran-2-yl)phenyl]indole
CID 126620697
3-[9-[3-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 170076078
9-ethyl-3,6-bis(9-ethylcarbazol-3-yl)carbazole;3-(9-ethylcarbazol-3-yl)-9-[4-[4-[3-(9-ethyl-5,6-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]carbazole;9-ethyl-3-(9-ethylcarbazol-3-yl)-6-[9-ethyl-6-(9-ethylcarbazol-3-yl)carbazol-3-yl]carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 157190296
2-[9-[4-[3-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]carbazol-3-yl]-9-[4-[3-[3-[4-[3-[9-[4-[3-[3-(4-carbazol-9-ylphenyl)phenyl]-5-phenylphenyl]phenyl]carbazol-2-yl]carbazol-9-yl]phenyl]-5-cyclohexa-2,4-dien-1-ylphenyl]-5-phenylphenyl]phenyl]carbazole
CID 149206255
3-[4-[9-(3-cyclohexa-2,4-dien-1-ylphenyl)carbazol-3-yl]phenyl]-9-(3-phenylphenyl)carbazole
CID 145055677
3-(4-bromophenyl)-9-(4-cyclohexa-2,4-dien-1-ylphenyl)carbazole
CID 123198502

Frequently Asked Questions

What is the IUPAC name of benzene;3-[4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-[(2E)-hepta-2,6-dien-2-yl]isoindol-2-yl]-9-ethylcarbazole?
The IUPAC name of benzene;3-[4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-[(2E)-hepta-2,6-dien-2-yl]isoindol-2-yl]-9-ethylcarbazole (CID 144775352) is benzene;3-[4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-[(2E)-hepta-2,6-dien-2-yl]isoindol-2-yl]-9-ethylcarbazole.
What is the SMILES notation for benzene;3-[4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-[(2E)-hepta-2,6-dien-2-yl]isoindol-2-yl]-9-ethylcarbazole?
The canonical SMILES for benzene;3-[4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-[(2E)-hepta-2,6-dien-2-yl]isoindol-2-yl]-9-ethylcarbazole is C=CCC/C=C(\C)c1c(C2C=CC=CC2)cc2cn(-c3ccc4c(c3)c3ccccc3n4CC)cc2c1C1=CC=CCC1.c1ccccc1.
What is the InChIKey of benzene;3-[4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-[(2E)-hepta-2,6-dien-2-yl]isoindol-2-yl]-9-ethylcarbazole?
The InChIKey is HCGZLSTXPFSZDS-HKTWBEKXSA-N. The full InChI is InChI=1S/C41H40N2.C6H6/c1-4-6-9-16-29(3)40-35(30-17-10-7-11-18-30)25-32-27-42(28-37(32)41(40)31-19-12-8-13-20-31)33-23-24-39-36(26-33)34-21-14-15-22-38(34)43(39)5-2;1-2-4-6-5-3-1/h4,7-8,10-12,14-17,19,21-28,30H,1,5-6,9,13,18,20H2,2-3H3;1-6H/b29-16+;.
What are the key properties of benzene;3-[4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-[(2E)-hepta-2,6-dien-2-yl]isoindol-2-yl]-9-ethylcarbazole?
benzene;3-[4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-[(2E)-hepta-2,6-dien-2-yl]isoindol-2-yl]-9-ethylcarbazole has a molecular weight of 638.90 g/mol, XLogP of 13.15, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-[4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-[(2E)-hepta-2,6-dien-2-yl]isoindol-2-yl]-9-ethylcarbazole is sourced from PubChem (CID 144775352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).