9-[4-[4-(4,5,6-triphenyl-1,4-dihydropyrimidin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrido[3,4-b]indole

C45H34N4 — CID 139525708

IUPAC9-[4-[4-(4,5,6-triphenyl-1,4-dihydropyrimidin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrido[3,4-b]indole
SMILESC1=CC(n2c3ccccc3c3ccncc32)CC=C1c1ccc(C2=NC(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)N2)cc1
InChIInChI=1S/C45H34N4/c1-4-12-33(13-5-1)42-43(34-14-6-2-7-15-34)47-45(48-44(42)35-16-8-3-9-17-35)36-22-20-31(21-23-36)32-24-26-37(27-25-32)49-40-19-11-10-18-38(40)39-28-29-46-30-41(39)49/h1-26,28-30,37,43H,27H2,(H,47,48)
InChIKeyNBVWIBWXHDAUOD-UHFFFAOYSA-N
MW630.80 g/mol
LogP10.43
Rot. Bonds6

About 9-[4-[4-(4,5,6-triphenyl-1,4-dihydropyrimidin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrido[3,4-b]indole

9-[4-[4-(4,5,6-triphenyl-1,4-dihydropyrimidin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrido[3,4-b]indole (PubChem CID 139525708) has the molecular formula C45H34N4 and a molecular weight of 630.80 g/mol. Its IUPAC name is 9-[4-[4-(4,5,6-triphenyl-1,4-dihydropyrimidin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[4-[4-(4,5,6-triphenyl-1,4-dihydropyrimidin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrido[3,4-b]indole
PubChem CID139525708
Molecular FormulaC45H34N4
Molecular Weight630.80 g/mol
Exact Mass630.28
IUPAC Name9-[4-[4-(4,5,6-triphenyl-1,4-dihydropyrimidin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrido[3,4-b]indole
SMILESC1=CC(n2c3ccccc3c3ccncc32)CC=C1c1ccc(C2=NC(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)N2)cc1
InChIInChI=1S/C45H34N4/c1-4-12-33(13-5-1)42-43(34-14-6-2-7-15-34)47-45(48-44(42)35-16-8-3-9-17-35)36-22-20-31(21-23-36)32-24-26-37(27-25-32)49-40-19-11-10-18-38(40)39-28-29-46-30-41(39)49/h1-26,28-30,37,43H,27H2,(H,47,48)
InChIKeyNBVWIBWXHDAUOD-UHFFFAOYSA-N
XLogP10.43
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.80
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole
CID 143099598
9-(4-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170086624
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole
CID 139447207
9-[4-[4-[4-(2,3-dihydroindol-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole
CID 163674769
9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 143103822
3-[9-[3-(2,3-dihydropyridin-4-yl)-5-phenylphenyl]carbazol-2-yl]-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole
CID 146266708
16,16-dimethyl-2-phenyl-11-(4-phenylcyclohexa-2,4-dien-1-yl)-2,11,25-triazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene
CID 145243621
N-[4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-amine
CID 154937816
9-pyrido[3,4-b]indol-9-ylpyrido[3,4-b]indole
CID 86059681
3-phenyl-4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,10,13,15-heptaene
CID 129268738
11-[4-(3-fluoranthen-8-ylphenyl)cyclohexa-2,4-dien-1-yl]-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 145210834
N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 138569576

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(4,5,6-triphenyl-1,4-dihydropyrimidin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrido[3,4-b]indole?
The IUPAC name of 9-[4-[4-(4,5,6-triphenyl-1,4-dihydropyrimidin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrido[3,4-b]indole (CID 139525708) is 9-[4-[4-(4,5,6-triphenyl-1,4-dihydropyrimidin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrido[3,4-b]indole.
What is the SMILES notation for 9-[4-[4-(4,5,6-triphenyl-1,4-dihydropyrimidin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrido[3,4-b]indole?
The canonical SMILES for 9-[4-[4-(4,5,6-triphenyl-1,4-dihydropyrimidin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrido[3,4-b]indole is C1=CC(n2c3ccccc3c3ccncc32)CC=C1c1ccc(C2=NC(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)N2)cc1.
What is the InChIKey of 9-[4-[4-(4,5,6-triphenyl-1,4-dihydropyrimidin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrido[3,4-b]indole?
The InChIKey is NBVWIBWXHDAUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N4/c1-4-12-33(13-5-1)42-43(34-14-6-2-7-15-34)47-45(48-44(42)35-16-8-3-9-17-35)36-22-20-31(21-23-36)32-24-26-37(27-25-32)49-40-19-11-10-18-38(40)39-28-29-46-30-41(39)49/h1-26,28-30,37,43H,27H2,(H,47,48).
What are the key properties of 9-[4-[4-(4,5,6-triphenyl-1,4-dihydropyrimidin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrido[3,4-b]indole?
9-[4-[4-(4,5,6-triphenyl-1,4-dihydropyrimidin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrido[3,4-b]indole has a molecular weight of 630.80 g/mol, XLogP of 10.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(4,5,6-triphenyl-1,4-dihydropyrimidin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrido[3,4-b]indole is sourced from PubChem (CID 139525708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).