9-[10-(3-cyclohexa-1,3-dien-1-ylnaphthalen-2-yl)-2,3,6-trimethylanthracen-9-yl]-3,4,4a,4b,8a,9a-hexahydrocarbazole

C45H41N — CID 89151922

IUPAC9-[10-(3-cyclohexa-1,3-dien-1-ylnaphthalen-2-yl)-2,3,6-trimethylanthracen-9-yl]-3,4,4a,4b,8a,9a-hexahydrocarbazole
SMILESCc1ccc2c(N3C4C=CC=CC4C4CCC=CC43)c3cc(C)c(C)cc3c(-c3cc4ccccc4cc3C3=CC=CCC3)c2c1
InChIInChI=1S/C45H41N/c1-28-21-22-36-38(23-28)44(40-27-33-16-8-7-15-32(33)26-37(40)31-13-5-4-6-14-31)39-24-29(2)30(3)25-41(39)45(36)46-42-19-11-9-17-34(42)35-18-10-12-20-43(35)46/h4-5,7-9,11-13,15-17,19-27,34-35,42-43H,6,10,14,18H2,1-3H3
InChIKeyDWPXPTJIXQKVJR-UHFFFAOYSA-N
MW595.83 g/mol
LogP11.74
Rot. Bonds3

About 9-[10-(3-cyclohexa-1,3-dien-1-ylnaphthalen-2-yl)-2,3,6-trimethylanthracen-9-yl]-3,4,4a,4b,8a,9a-hexahydrocarbazole

9-[10-(3-cyclohexa-1,3-dien-1-ylnaphthalen-2-yl)-2,3,6-trimethylanthracen-9-yl]-3,4,4a,4b,8a,9a-hexahydrocarbazole (PubChem CID 89151922) has the molecular formula C45H41N and a molecular weight of 595.83 g/mol. Its IUPAC name is 9-[10-(3-cyclohexa-1,3-dien-1-ylnaphthalen-2-yl)-2,3,6-trimethylanthracen-9-yl]-3,4,4a,4b,8a,9a-hexahydrocarbazole.

Molecular Properties

Compound Name9-[10-(3-cyclohexa-1,3-dien-1-ylnaphthalen-2-yl)-2,3,6-trimethylanthracen-9-yl]-3,4,4a,4b,8a,9a-hexahydrocarbazole
PubChem CID89151922
Molecular FormulaC45H41N
Molecular Weight595.83 g/mol
Exact Mass595.32
IUPAC Name9-[10-(3-cyclohexa-1,3-dien-1-ylnaphthalen-2-yl)-2,3,6-trimethylanthracen-9-yl]-3,4,4a,4b,8a,9a-hexahydrocarbazole
SMILESCc1ccc2c(N3C4C=CC=CC4C4CCC=CC43)c3cc(C)c(C)cc3c(-c3cc4ccccc4cc3C3=CC=CCC3)c2c1
InChIInChI=1S/C45H41N/c1-28-21-22-36-38(23-28)44(40-27-33-16-8-7-15-32(33)26-37(40)31-13-5-4-6-14-31)39-24-29(2)30(3)25-41(39)45(36)46-42-19-11-9-17-34(42)35-18-10-12-20-43(35)46/h4-5,7-9,11-13,15-17,19-27,34-35,42-43H,6,10,14,18H2,1-3H3
InChIKeyDWPXPTJIXQKVJR-UHFFFAOYSA-N
XLogP11.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.83
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene
CID 89360166
2-cyclohexa-1,5-dien-1-yl-3-[4-(10-cyclohexa-1,3-dien-1-yl-2-methylanthracen-9-yl)phenyl]-1,2,3a,7a-tetrahydrobenzimidazole
CID 175611681
1-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole
CID 89144306
2-cyclohexa-1,3-dien-1-yl-6-methylnaphthalene
CID 143516751
12-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-2-methylphenyl]-9-methyl-[1]benzofuro[3,2-a]carbazole
CID 155257249
9-(4-cyclohexa-1,3-dien-1-yl-4a,8a-dihydroquinazolin-2-yl)-2-methylcarbazole
CID 145335068
2-cyclohexa-1,3-dien-1-yl-4-methyl-1-methylsulfanylbenzene
CID 145354748
5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole
CID 143119491
5-(2-cyclohexa-1,3-dien-1-ylphenyl)-17,18-dimethyl-12-phenyl-28-(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene
CID 91479144
2-(3-carbazol-9-ylcarbazol-9-yl)-9-(2-cyclohexa-1,3-dien-1-yl-6-phenylphenyl)carbazole
CID 170375447
3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene
CID 91176682
11-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-5-(4-phenylnaphthalen-2-yl)indolo[3,2-b]carbazole
CID 130184198

Frequently Asked Questions

What is the IUPAC name of 9-[10-(3-cyclohexa-1,3-dien-1-ylnaphthalen-2-yl)-2,3,6-trimethylanthracen-9-yl]-3,4,4a,4b,8a,9a-hexahydrocarbazole?
The IUPAC name of 9-[10-(3-cyclohexa-1,3-dien-1-ylnaphthalen-2-yl)-2,3,6-trimethylanthracen-9-yl]-3,4,4a,4b,8a,9a-hexahydrocarbazole (CID 89151922) is 9-[10-(3-cyclohexa-1,3-dien-1-ylnaphthalen-2-yl)-2,3,6-trimethylanthracen-9-yl]-3,4,4a,4b,8a,9a-hexahydrocarbazole.
What is the SMILES notation for 9-[10-(3-cyclohexa-1,3-dien-1-ylnaphthalen-2-yl)-2,3,6-trimethylanthracen-9-yl]-3,4,4a,4b,8a,9a-hexahydrocarbazole?
The canonical SMILES for 9-[10-(3-cyclohexa-1,3-dien-1-ylnaphthalen-2-yl)-2,3,6-trimethylanthracen-9-yl]-3,4,4a,4b,8a,9a-hexahydrocarbazole is Cc1ccc2c(N3C4C=CC=CC4C4CCC=CC43)c3cc(C)c(C)cc3c(-c3cc4ccccc4cc3C3=CC=CCC3)c2c1.
What is the InChIKey of 9-[10-(3-cyclohexa-1,3-dien-1-ylnaphthalen-2-yl)-2,3,6-trimethylanthracen-9-yl]-3,4,4a,4b,8a,9a-hexahydrocarbazole?
The InChIKey is DWPXPTJIXQKVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N/c1-28-21-22-36-38(23-28)44(40-27-33-16-8-7-15-32(33)26-37(40)31-13-5-4-6-14-31)39-24-29(2)30(3)25-41(39)45(36)46-42-19-11-9-17-34(42)35-18-10-12-20-43(35)46/h4-5,7-9,11-13,15-17,19-27,34-35,42-43H,6,10,14,18H2,1-3H3.
What are the key properties of 9-[10-(3-cyclohexa-1,3-dien-1-ylnaphthalen-2-yl)-2,3,6-trimethylanthracen-9-yl]-3,4,4a,4b,8a,9a-hexahydrocarbazole?
9-[10-(3-cyclohexa-1,3-dien-1-ylnaphthalen-2-yl)-2,3,6-trimethylanthracen-9-yl]-3,4,4a,4b,8a,9a-hexahydrocarbazole has a molecular weight of 595.83 g/mol, XLogP of 11.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[10-(3-cyclohexa-1,3-dien-1-ylnaphthalen-2-yl)-2,3,6-trimethylanthracen-9-yl]-3,4,4a,4b,8a,9a-hexahydrocarbazole is sourced from PubChem (CID 89151922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).