3-[4-[6-[4-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohexa-1,3-dien-1-ylpyrimidin-4-yl]phenyl]-3,4,4a,9-tetrahydro-2H-carbazole

C46H48N4 — CID 163817350

IUPAC3-[4-[6-[4-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohexa-1,3-dien-1-ylpyrimidin-4-yl]phenyl]-3,4,4a,9-tetrahydro-2H-carbazole
SMILESC1=CCCC(c2nc(-c3ccc(C4CC=C5Nc6ccccc6C5C4)cc3)cc(C3C=CC(N4C5=C(CCCC5)C5CCCCC54)=CC3)n2)=C1
InChIInChI=1S/C46H48N4/c1-2-10-33(11-3-1)46-48-42(31-20-18-30(19-21-31)34-24-27-41-39(28-34)36-12-4-7-15-40(36)47-41)29-43(49-46)32-22-25-35(26-23-32)50-44-16-8-5-13-37(44)38-14-6-9-17-45(38)50/h1-2,4,7,10,12,15,18-22,25-27,29,32,34,37,39,44,47H,3,5-6,8-9,11,13-14,16-17,23-24,28H2
InChIKeyNSLWGHABTAVAAZ-UHFFFAOYSA-N
MW656.92 g/mol
LogP11.48
Rot. Bonds5

About 3-[4-[6-[4-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohexa-1,3-dien-1-ylpyrimidin-4-yl]phenyl]-3,4,4a,9-tetrahydro-2H-carbazole

3-[4-[6-[4-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohexa-1,3-dien-1-ylpyrimidin-4-yl]phenyl]-3,4,4a,9-tetrahydro-2H-carbazole (PubChem CID 163817350) has the molecular formula C46H48N4 and a molecular weight of 656.92 g/mol. Its IUPAC name is 3-[4-[6-[4-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohexa-1,3-dien-1-ylpyrimidin-4-yl]phenyl]-3,4,4a,9-tetrahydro-2H-carbazole.

Molecular Properties

Compound Name3-[4-[6-[4-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohexa-1,3-dien-1-ylpyrimidin-4-yl]phenyl]-3,4,4a,9-tetrahydro-2H-carbazole
PubChem CID163817350
Molecular FormulaC46H48N4
Molecular Weight656.92 g/mol
Exact Mass656.39
IUPAC Name3-[4-[6-[4-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohexa-1,3-dien-1-ylpyrimidin-4-yl]phenyl]-3,4,4a,9-tetrahydro-2H-carbazole
SMILESC1=CCCC(c2nc(-c3ccc(C4CC=C5Nc6ccccc6C5C4)cc3)cc(C3C=CC(N4C5=C(CCCC5)C5CCCCC54)=CC3)n2)=C1
InChIInChI=1S/C46H48N4/c1-2-10-33(11-3-1)46-48-42(31-20-18-30(19-21-31)34-24-27-41-39(28-34)36-12-4-7-15-40(36)47-41)29-43(49-46)32-22-25-35(26-23-32)50-44-16-8-5-13-37(44)38-14-6-9-17-45(38)50/h1-2,4,7,10,12,15,18-22,25-27,29,32,34,37,39,44,47H,3,5-6,8-9,11,13-14,16-17,23-24,28H2
InChIKeyNSLWGHABTAVAAZ-UHFFFAOYSA-N
XLogP11.48
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.92
LogP ≤ 511.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[6-[4-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohexa-1,3-dien-1-ylpyrimidin-4-yl]phenyl]-3,4,4a,9-tetrahydro-2H-carbazole with MolForge

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Related Compounds

4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-phenyl-6-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidine
CID 166903112
2-[4-(4,4a,5,6-tetrahydronaphthalen-2-yl)phenyl]-4-(1,9b-dihydrodibenzofuran-3-yl)-6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine
CID 168740042
2-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]-5-methyl-6-triphenylen-2-yl-6H-[1]benzothiolo[3,2-c]quinoline
CID 146497736
2-(cyclohexen-1-yl)-4-[3-(10-phenylanthracen-9-yl)-5-pyridin-4-ylphenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidine
CID 145384245
11-(1,2,3,4,5,6,6a,7a,8,9,11a,11b-dodecahydrobenzo[c]carbazol-7-yl)-5-[4-[6-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-(4-cyclohex-2-en-1-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrobenzo[b]carbazole
CID 153251742
3-[9-[4-[2,6-bis[4-[2-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole
CID 163626364
6-cyclohexa-1,3-dien-1-yl-9-[9-(2,6-diphenylpyrimidin-4-yl)-8,9-dihydrodibenzofuran-4-yl]-2-phenylcarbazole
CID 166860030
5-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2,3,4,5a,7b,10,11,11a,12b-decahydro-[1]benzofuro[3,2-c]carbazole
CID 134390677
3-[9-(2,3,4,4a,5,6-hexahydronaphthalen-1-yl)carbazol-3-yl]-9-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-3,4-dihydropyridin-6-yl)carbazole
CID 146564371
2-[4-[3-(6-cyclohexa-1,3-dien-1-yl-11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170411701
9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole
CID 137469159
9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole
CID 137397812

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[4-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohexa-1,3-dien-1-ylpyrimidin-4-yl]phenyl]-3,4,4a,9-tetrahydro-2H-carbazole?
The IUPAC name of 3-[4-[6-[4-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohexa-1,3-dien-1-ylpyrimidin-4-yl]phenyl]-3,4,4a,9-tetrahydro-2H-carbazole (CID 163817350) is 3-[4-[6-[4-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohexa-1,3-dien-1-ylpyrimidin-4-yl]phenyl]-3,4,4a,9-tetrahydro-2H-carbazole.
What is the SMILES notation for 3-[4-[6-[4-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohexa-1,3-dien-1-ylpyrimidin-4-yl]phenyl]-3,4,4a,9-tetrahydro-2H-carbazole?
The canonical SMILES for 3-[4-[6-[4-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohexa-1,3-dien-1-ylpyrimidin-4-yl]phenyl]-3,4,4a,9-tetrahydro-2H-carbazole is C1=CCCC(c2nc(-c3ccc(C4CC=C5Nc6ccccc6C5C4)cc3)cc(C3C=CC(N4C5=C(CCCC5)C5CCCCC54)=CC3)n2)=C1.
What is the InChIKey of 3-[4-[6-[4-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohexa-1,3-dien-1-ylpyrimidin-4-yl]phenyl]-3,4,4a,9-tetrahydro-2H-carbazole?
The InChIKey is NSLWGHABTAVAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N4/c1-2-10-33(11-3-1)46-48-42(31-20-18-30(19-21-31)34-24-27-41-39(28-34)36-12-4-7-15-40(36)47-41)29-43(49-46)32-22-25-35(26-23-32)50-44-16-8-5-13-37(44)38-14-6-9-17-45(38)50/h1-2,4,7,10,12,15,18-22,25-27,29,32,34,37,39,44,47H,3,5-6,8-9,11,13-14,16-17,23-24,28H2.
What are the key properties of 3-[4-[6-[4-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohexa-1,3-dien-1-ylpyrimidin-4-yl]phenyl]-3,4,4a,9-tetrahydro-2H-carbazole?
3-[4-[6-[4-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohexa-1,3-dien-1-ylpyrimidin-4-yl]phenyl]-3,4,4a,9-tetrahydro-2H-carbazole has a molecular weight of 656.92 g/mol, XLogP of 11.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[4-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohexa-1,3-dien-1-ylpyrimidin-4-yl]phenyl]-3,4,4a,9-tetrahydro-2H-carbazole is sourced from PubChem (CID 163817350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).