6-(9-cyclohexa-2,4-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-9-[4-[2-(cyclohexen-1-yl)-1-methyl-6-phenyl-2H-pyrimidin-4-yl]-8-methyl-7,8-dihydronaphthalen-1-yl]-2,3-dihydrocarbazole

C58H54N4 — CID 123456468

IUPAC6-(9-cyclohexa-2,4-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-9-[4-[2-(cyclohexen-1-yl)-1-methyl-6-phenyl-2H-pyrimidin-4-yl]-8-methyl-7,8-dihydronaphthalen-1-yl]-2,3-dihydrocarbazole
SMILESCC1CC=Cc2c(C3=NC(C4=CCCCC4)N(C)C(c4ccccc4)=C3)ccc(-n3c4c(c5cc(-c6ccc7c(c6)C6C=CC=CC6N7C6C=CC=CC6)ccc53)=CCCC=4)c21
InChIInChI=1S/C58H54N4/c1-38-17-16-26-47-44(50-37-56(39-18-6-3-7-19-39)60(2)58(59-50)40-20-8-4-9-21-40)31-34-55(57(38)47)62-52-28-15-13-25-46(52)49-36-42(30-33-54(49)62)41-29-32-53-48(35-41)45-24-12-14-27-51(45)61(53)43-22-10-5-11-23-43/h3,5-7,10-12,14,16,18-20,22,24-38,43,45,51,58H,4,8-9,13,15,17,21,23H2,1-2H3
InChIKeyUNACNLXWYZUVLC-UHFFFAOYSA-N
MW807.10 g/mol
LogP12.06
Rot. Bonds6

About 6-(9-cyclohexa-2,4-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-9-[4-[2-(cyclohexen-1-yl)-1-methyl-6-phenyl-2H-pyrimidin-4-yl]-8-methyl-7,8-dihydronaphthalen-1-yl]-2,3-dihydrocarbazole

6-(9-cyclohexa-2,4-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-9-[4-[2-(cyclohexen-1-yl)-1-methyl-6-phenyl-2H-pyrimidin-4-yl]-8-methyl-7,8-dihydronaphthalen-1-yl]-2,3-dihydrocarbazole (PubChem CID 123456468) has the molecular formula C58H54N4 and a molecular weight of 807.10 g/mol. Its IUPAC name is 6-(9-cyclohexa-2,4-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-9-[4-[2-(cyclohexen-1-yl)-1-methyl-6-phenyl-2H-pyrimidin-4-yl]-8-methyl-7,8-dihydronaphthalen-1-yl]-2,3-dihydrocarbazole.

Molecular Properties

Compound Name6-(9-cyclohexa-2,4-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-9-[4-[2-(cyclohexen-1-yl)-1-methyl-6-phenyl-2H-pyrimidin-4-yl]-8-methyl-7,8-dihydronaphthalen-1-yl]-2,3-dihydrocarbazole
PubChem CID123456468
Molecular FormulaC58H54N4
Molecular Weight807.10 g/mol
Exact Mass806.43
IUPAC Name6-(9-cyclohexa-2,4-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-9-[4-[2-(cyclohexen-1-yl)-1-methyl-6-phenyl-2H-pyrimidin-4-yl]-8-methyl-7,8-dihydronaphthalen-1-yl]-2,3-dihydrocarbazole
SMILESCC1CC=Cc2c(C3=NC(C4=CCCCC4)N(C)C(c4ccccc4)=C3)ccc(-n3c4c(c5cc(-c6ccc7c(c6)C6C=CC=CC6N7C6C=CC=CC6)ccc53)=CCCC=4)c21
InChIInChI=1S/C58H54N4/c1-38-17-16-26-47-44(50-37-56(39-18-6-3-7-19-39)60(2)58(59-50)40-20-8-4-9-21-40)31-34-55(57(38)47)62-52-28-15-13-25-46(52)49-36-42(30-33-54(49)62)41-29-32-53-48(35-41)45-24-12-14-27-51(45)61(53)43-22-10-5-11-23-43/h3,5-7,10-12,14,16,18-20,22,24-38,43,45,51,58H,4,8-9,13,15,17,21,23H2,1-2H3
InChIKeyUNACNLXWYZUVLC-UHFFFAOYSA-N
XLogP12.06
TPSA23.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.10
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(9-cyclohexa-2,4-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-9-[4-[2-(cyclohexen-1-yl)-1-methyl-6-phenyl-2H-pyrimidin-4-yl]-8-methyl-7,8-dihydronaphthalen-1-yl]-2,3-dihydrocarbazole with MolForge

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Related Compounds

2-(9-cyclohexa-2,4-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-9-[(1E,3Z,7E)-7-cyclohexa-2,4-dien-1-yl-4-methyl-3-phenylcycloocta-1,3,7-trien-1-yl]carbazole
CID 138613963
1-[6-[9-([1]benzofuro[2,3-c]pyridin-1-yl)-4b,8a-dihydrocarbazol-3-yl]-2,3-dihydrocarbazol-9-yl]-[1]benzofuro[2,3-c]pyridine
CID 163522843
9-cyclohexa-2,4-dien-1-yl-3-phenylcarbazole
CID 129111739
3-[9-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-(3,5-dimethylphenyl)carbazole
CID 163763884
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
9-phenyl-3-[4-(9-phenyl-6,7-dihydrocarbazol-3-yl)naphthalen-1-yl]carbazole
CID 146359318
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
9-phenyl-3-(9-phenyl-6,7-dihydrocarbazol-3-yl)-6-triphenylen-2-ylcarbazole
CID 162698923
6-(9-cyclohexa-2,4-dien-1-yl-4b,5,6,8a-tetrahydrocarbazol-3-yl)-3-[5-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)-4-phenyl-1,4-dihydropyrimidin-2-yl]-9-phenyl-1,9a-dihydrocarbazole
CID 139525849
9-(4-phenylphenyl)-3-[9-[4-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170269959
3-(3-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)-6,9-diphenylcarbazole
CID 70995676
3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 123217944

Frequently Asked Questions

What is the IUPAC name of 6-(9-cyclohexa-2,4-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-9-[4-[2-(cyclohexen-1-yl)-1-methyl-6-phenyl-2H-pyrimidin-4-yl]-8-methyl-7,8-dihydronaphthalen-1-yl]-2,3-dihydrocarbazole?
The IUPAC name of 6-(9-cyclohexa-2,4-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-9-[4-[2-(cyclohexen-1-yl)-1-methyl-6-phenyl-2H-pyrimidin-4-yl]-8-methyl-7,8-dihydronaphthalen-1-yl]-2,3-dihydrocarbazole (CID 123456468) is 6-(9-cyclohexa-2,4-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-9-[4-[2-(cyclohexen-1-yl)-1-methyl-6-phenyl-2H-pyrimidin-4-yl]-8-methyl-7,8-dihydronaphthalen-1-yl]-2,3-dihydrocarbazole.
What is the SMILES notation for 6-(9-cyclohexa-2,4-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-9-[4-[2-(cyclohexen-1-yl)-1-methyl-6-phenyl-2H-pyrimidin-4-yl]-8-methyl-7,8-dihydronaphthalen-1-yl]-2,3-dihydrocarbazole?
The canonical SMILES for 6-(9-cyclohexa-2,4-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-9-[4-[2-(cyclohexen-1-yl)-1-methyl-6-phenyl-2H-pyrimidin-4-yl]-8-methyl-7,8-dihydronaphthalen-1-yl]-2,3-dihydrocarbazole is CC1CC=Cc2c(C3=NC(C4=CCCCC4)N(C)C(c4ccccc4)=C3)ccc(-n3c4c(c5cc(-c6ccc7c(c6)C6C=CC=CC6N7C6C=CC=CC6)ccc53)=CCCC=4)c21.
What is the InChIKey of 6-(9-cyclohexa-2,4-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-9-[4-[2-(cyclohexen-1-yl)-1-methyl-6-phenyl-2H-pyrimidin-4-yl]-8-methyl-7,8-dihydronaphthalen-1-yl]-2,3-dihydrocarbazole?
The InChIKey is UNACNLXWYZUVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54N4/c1-38-17-16-26-47-44(50-37-56(39-18-6-3-7-19-39)60(2)58(59-50)40-20-8-4-9-21-40)31-34-55(57(38)47)62-52-28-15-13-25-46(52)49-36-42(30-33-54(49)62)41-29-32-53-48(35-41)45-24-12-14-27-51(45)61(53)43-22-10-5-11-23-43/h3,5-7,10-12,14,16,18-20,22,24-38,43,45,51,58H,4,8-9,13,15,17,21,23H2,1-2H3.
What are the key properties of 6-(9-cyclohexa-2,4-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-9-[4-[2-(cyclohexen-1-yl)-1-methyl-6-phenyl-2H-pyrimidin-4-yl]-8-methyl-7,8-dihydronaphthalen-1-yl]-2,3-dihydrocarbazole?
6-(9-cyclohexa-2,4-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-9-[4-[2-(cyclohexen-1-yl)-1-methyl-6-phenyl-2H-pyrimidin-4-yl]-8-methyl-7,8-dihydronaphthalen-1-yl]-2,3-dihydrocarbazole has a molecular weight of 807.10 g/mol, XLogP of 12.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9-cyclohexa-2,4-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-9-[4-[2-(cyclohexen-1-yl)-1-methyl-6-phenyl-2H-pyrimidin-4-yl]-8-methyl-7,8-dihydronaphthalen-1-yl]-2,3-dihydrocarbazole is sourced from PubChem (CID 123456468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).