3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole

C58H48N4 — CID 118123081

IUPAC3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole
SMILESC1=CCCC(C2=NC(c3ccccc3)NC(C3=CCCC=C3C3C=Cc4c(c5ccccc5n4-c4cccc(-c5cccc6c5N(c5ccccc5)C5C=CC=CC65)c4)C3)=C2)=C1
InChIInChI=1S/C58H48N4/c1-4-18-39(19-5-1)52-38-53(60-58(59-52)40-20-6-2-7-21-40)47-27-11-10-26-45(47)42-34-35-56-51(37-42)49-29-13-14-32-54(49)61(56)44-25-16-22-41(36-44)46-30-17-31-50-48-28-12-15-33-55(48)62(57(46)50)43-23-8-3-9-24-43/h1-4,6-9,12-18,20-36,38,42,48,55,58,60H,5,10-11,19,37H2
InChIKeyDZFGYFGEQSCLGL-UHFFFAOYSA-N
MW801.05 g/mol
LogP13.76
Rot. Bonds7

About 3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole

3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole (PubChem CID 118123081) has the molecular formula C58H48N4 and a molecular weight of 801.05 g/mol. Its IUPAC name is 3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole.

Molecular Properties

Compound Name3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole
PubChem CID118123081
Molecular FormulaC58H48N4
Molecular Weight801.05 g/mol
Exact Mass800.39
IUPAC Name3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole
SMILESC1=CCCC(C2=NC(c3ccccc3)NC(C3=CCCC=C3C3C=Cc4c(c5ccccc5n4-c4cccc(-c5cccc6c5N(c5ccccc5)C5C=CC=CC65)c4)C3)=C2)=C1
InChIInChI=1S/C58H48N4/c1-4-18-39(19-5-1)52-38-53(60-58(59-52)40-20-6-2-7-21-40)47-27-11-10-26-45(47)42-34-35-56-51(37-42)49-29-13-14-32-54(49)61(56)44-25-16-22-41(36-44)46-30-17-31-50-48-28-12-15-33-55(48)62(57(46)50)43-23-8-3-9-24-43/h1-4,6-9,12-18,20-36,38,42,48,55,58,60H,5,10-11,19,37H2
InChIKeyDZFGYFGEQSCLGL-UHFFFAOYSA-N
XLogP13.76
TPSA32.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.05
LogP ≤ 513.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole with MolForge

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Related Compounds

9-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-4-[6-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]indolo[2,3-b]indole
CID 163674129
9-(3,5-diphenylphenyl)-3-[9-(3,5-diphenylphenyl)-4b,8a-dihydrocarbazol-1-yl]carbazole
CID 118312808
9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole
CID 70940328
3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
CID 167280225
3-(7,8,9,9a-tetrahydro-4aH-carbazol-2-yl)-9-(3-phenylphenyl)-3,4-dihydrocarbazole
CID 129022416
9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole
CID 137401527
9-[4,6-di(cyclohexa-2,4-dien-1-yl)-2-pyridinyl]-4-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)carbazole
CID 138654926
5-[3-(5-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-3,4-dihydro-2H-azepin-2-yl)phenyl]-9-phenyl-2-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole
CID 123327986
9-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]-3-phenyl-3,4-dihydrocarbazole
CID 145085569
3-[(8aR)-9-phenyl-8,8a-dihydrocarbazol-3-yl]-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole
CID 163822230
14-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-6-phenyl-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
CID 70808922
7-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]-9-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-1,2-dihydrocarbazole
CID 137208678

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole?
The IUPAC name of 3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole (CID 118123081) is 3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole.
What is the SMILES notation for 3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole?
The canonical SMILES for 3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole is C1=CCCC(C2=NC(c3ccccc3)NC(C3=CCCC=C3C3C=Cc4c(c5ccccc5n4-c4cccc(-c5cccc6c5N(c5ccccc5)C5C=CC=CC65)c4)C3)=C2)=C1.
What is the InChIKey of 3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole?
The InChIKey is DZFGYFGEQSCLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48N4/c1-4-18-39(19-5-1)52-38-53(60-58(59-52)40-20-6-2-7-21-40)47-27-11-10-26-45(47)42-34-35-56-51(37-42)49-29-13-14-32-54(49)61(56)44-25-16-22-41(36-44)46-30-17-31-50-48-28-12-15-33-55(48)62(57(46)50)43-23-8-3-9-24-43/h1-4,6-9,12-18,20-36,38,42,48,55,58,60H,5,10-11,19,37H2.
What are the key properties of 3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole?
3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole has a molecular weight of 801.05 g/mol, XLogP of 13.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole is sourced from PubChem (CID 118123081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).