9-cyclohexa-1,3-dien-1-yl-9-cyclohexa-2,4-dien-1-yl-10-[3-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]acridine

C49H42N2 — CID 139333838

IUPAC9-cyclohexa-1,3-dien-1-yl-9-cyclohexa-2,4-dien-1-yl-10-[3-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]acridine
SMILESC1=CCCC(C2(C3C=CC=CC3)c3ccccc3N(c3cccc(-c4cccc(-n5c6c(c7ccccc75)CCCC6)c4)c3)c3ccccc32)=C1
InChIInChI=1S/C49H42N2/c1-3-19-37(20-4-1)49(38-21-5-2-6-22-38)43-27-9-13-31-47(43)51(48-32-14-10-28-44(48)49)40-24-16-18-36(34-40)35-17-15-23-39(33-35)50-45-29-11-7-25-41(45)42-26-8-12-30-46(42)50/h1-5,7,9-11,13-19,21,23-25,27-29,31-34,37H,6,8,12,20,22,26,30H2
InChIKeyOZYNATSGBRWFFV-UHFFFAOYSA-N
MW658.89 g/mol
LogP12.65
Rot. Bonds5

About 9-cyclohexa-1,3-dien-1-yl-9-cyclohexa-2,4-dien-1-yl-10-[3-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]acridine

9-cyclohexa-1,3-dien-1-yl-9-cyclohexa-2,4-dien-1-yl-10-[3-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]acridine (PubChem CID 139333838) has the molecular formula C49H42N2 and a molecular weight of 658.89 g/mol. Its IUPAC name is 9-cyclohexa-1,3-dien-1-yl-9-cyclohexa-2,4-dien-1-yl-10-[3-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]acridine.

Molecular Properties

Compound Name9-cyclohexa-1,3-dien-1-yl-9-cyclohexa-2,4-dien-1-yl-10-[3-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]acridine
PubChem CID139333838
Molecular FormulaC49H42N2
Molecular Weight658.89 g/mol
Exact Mass658.33
IUPAC Name9-cyclohexa-1,3-dien-1-yl-9-cyclohexa-2,4-dien-1-yl-10-[3-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]acridine
SMILESC1=CCCC(C2(C3C=CC=CC3)c3ccccc3N(c3cccc(-c4cccc(-n5c6c(c7ccccc75)CCCC6)c4)c3)c3ccccc32)=C1
InChIInChI=1S/C49H42N2/c1-3-19-37(20-4-1)49(38-21-5-2-6-22-38)43-27-9-13-31-47(43)51(48-32-14-10-28-44(48)49)40-24-16-18-36(34-40)35-17-15-23-39(33-35)50-45-29-11-7-25-41(45)42-26-8-12-30-46(42)50/h1-5,7,9-11,13-19,21,23-25,27-29,31-34,37H,6,8,12,20,22,26,30H2
InChIKeyOZYNATSGBRWFFV-UHFFFAOYSA-N
XLogP12.65
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.89
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

21-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-14-phenyl-10-triphenylen-2-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 123247032
9-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydrocarbazole
CID 145313772
10-cyclohexa-2,4-dien-1-yl-10-phenyl-3-(12-phenyl-3,4-dihydroindolo[3,2-c]carbazol-5-yl)anthracen-9-one
CID 142288765
5-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)carbazol-1-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 129136291
10-[4-(3-carbazol-9-ylphenyl)phenyl]-9,9-dimethylacridine
CID 169006724
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-phenyl-8,9,10,11-tetrahydroindolo[2,3-b]carbazole
CID 90055724
3-[4-[9-(3-cyclohexa-2,4-dien-1-ylphenyl)carbazol-3-yl]phenyl]-9-(3-phenylphenyl)carbazole
CID 145055677
6-[3,5-bis(9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)phenyl]-9-phenyl-1,2,3,4-tetrahydrocarbazole
CID 58663485
9-(3-phenylphenyl)-3-[9-[3-(4-phenylphenyl)cyclohex-2-en-1-yl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbazole
CID 170077634
3-[9-[3-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 170076078
3-[9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 165155084
3-[9-(9,9-dimethylfluoren-3-yl)-4b,5-dihydrocarbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 167134855

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-1,3-dien-1-yl-9-cyclohexa-2,4-dien-1-yl-10-[3-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]acridine?
The IUPAC name of 9-cyclohexa-1,3-dien-1-yl-9-cyclohexa-2,4-dien-1-yl-10-[3-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]acridine (CID 139333838) is 9-cyclohexa-1,3-dien-1-yl-9-cyclohexa-2,4-dien-1-yl-10-[3-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]acridine.
What is the SMILES notation for 9-cyclohexa-1,3-dien-1-yl-9-cyclohexa-2,4-dien-1-yl-10-[3-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]acridine?
The canonical SMILES for 9-cyclohexa-1,3-dien-1-yl-9-cyclohexa-2,4-dien-1-yl-10-[3-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]acridine is C1=CCCC(C2(C3C=CC=CC3)c3ccccc3N(c3cccc(-c4cccc(-n5c6c(c7ccccc75)CCCC6)c4)c3)c3ccccc32)=C1.
What is the InChIKey of 9-cyclohexa-1,3-dien-1-yl-9-cyclohexa-2,4-dien-1-yl-10-[3-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]acridine?
The InChIKey is OZYNATSGBRWFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N2/c1-3-19-37(20-4-1)49(38-21-5-2-6-22-38)43-27-9-13-31-47(43)51(48-32-14-10-28-44(48)49)40-24-16-18-36(34-40)35-17-15-23-39(33-35)50-45-29-11-7-25-41(45)42-26-8-12-30-46(42)50/h1-5,7,9-11,13-19,21,23-25,27-29,31-34,37H,6,8,12,20,22,26,30H2.
What are the key properties of 9-cyclohexa-1,3-dien-1-yl-9-cyclohexa-2,4-dien-1-yl-10-[3-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]acridine?
9-cyclohexa-1,3-dien-1-yl-9-cyclohexa-2,4-dien-1-yl-10-[3-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]acridine has a molecular weight of 658.89 g/mol, XLogP of 12.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-1,3-dien-1-yl-9-cyclohexa-2,4-dien-1-yl-10-[3-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]acridine is sourced from PubChem (CID 139333838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).