12-[4-[2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-1,3-dien-1-yl]-[1]benzofuro[2,3-a]carbazole

C45H34N4O — CID 145067822

IUPAC12-[4-[2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-1,3-dien-1-yl]-[1]benzofuro[2,3-a]carbazole
SMILESC1=C(C2=NC(c3cccc(-c4ccccc4)c3)NC(c3ccccc3)N2)CCC(n2c3ccccc3c3ccc4c5ccccc5oc4c32)=C1
InChIInChI=1S/C45H34N4O/c1-3-12-29(13-4-1)32-16-11-17-33(28-32)45-47-43(30-14-5-2-6-15-30)46-44(48-45)31-22-24-34(25-23-31)49-39-20-9-7-18-35(39)37-26-27-38-36-19-8-10-21-40(36)50-42(38)41(37)49/h1-22,24,26-28,43,45,47H,23,25H2,(H,46,48)
InChIKeyLADJAPAIJONZSQ-UHFFFAOYSA-N
MW646.79 g/mol
LogP10.91
Rot. Bonds5

About 12-[4-[2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-1,3-dien-1-yl]-[1]benzofuro[2,3-a]carbazole

12-[4-[2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-1,3-dien-1-yl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 145067822) has the molecular formula C45H34N4O and a molecular weight of 646.79 g/mol. Its IUPAC name is 12-[4-[2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-1,3-dien-1-yl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-[2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-1,3-dien-1-yl]-[1]benzofuro[2,3-a]carbazole
PubChem CID145067822
Molecular FormulaC45H34N4O
Molecular Weight646.79 g/mol
Exact Mass646.27
IUPAC Name12-[4-[2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-1,3-dien-1-yl]-[1]benzofuro[2,3-a]carbazole
SMILESC1=C(C2=NC(c3cccc(-c4ccccc4)c3)NC(c3ccccc3)N2)CCC(n2c3ccccc3c3ccc4c5ccccc5oc4c32)=C1
InChIInChI=1S/C45H34N4O/c1-3-12-29(13-4-1)32-16-11-17-33(28-32)45-47-43(30-14-5-2-6-15-30)46-44(48-45)31-22-24-34(25-23-31)49-39-20-9-7-18-35(39)37-26-27-38-36-19-8-10-21-40(36)50-42(38)41(37)49/h1-22,24,26-28,43,45,47H,23,25H2,(H,46,48)
InChIKeyLADJAPAIJONZSQ-UHFFFAOYSA-N
XLogP10.91
TPSA54.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 510.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-[4-[2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-1,3-dien-1-yl]-[1]benzofuro[2,3-a]carbazole with MolForge

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Related Compounds

3-dibenzofuran-4-yl-9-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]carbazole
CID 145077505
15-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-18-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
CID 126677996
12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166961184
9-[16-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl]carbazole
CID 146664854
11-phenyl-12-[2-phenyl-4-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]indolo[2,3-a]carbazole
CID 174276849
9-[3-[6-[4-(3-phenylphenyl)phenyl]-2-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]phenyl]carbazole
CID 126628162
3-[9-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90132067
9-[6-[8-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)dibenzofuran-1-yl]dibenzofuran-2-yl]carbazole
CID 163673549
9-[9-[1-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]dibenzofuran-4-yl]dibenzofuran-4-yl]-3-phenylcarbazole
CID 166744433
buta-1,3-diene;12-[4-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-5-phenylindolo[3,2-c]carbazole;ethane
CID 145387056
5-[3-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 145085378
9-[7-[7-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-1-yl]dibenzofuran-4-yl]carbazole
CID 163525091

Frequently Asked Questions

What is the IUPAC name of 12-[4-[2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-1,3-dien-1-yl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-[4-[2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-1,3-dien-1-yl]-[1]benzofuro[2,3-a]carbazole (CID 145067822) is 12-[4-[2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-1,3-dien-1-yl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-[4-[2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-1,3-dien-1-yl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-[4-[2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-1,3-dien-1-yl]-[1]benzofuro[2,3-a]carbazole is C1=C(C2=NC(c3cccc(-c4ccccc4)c3)NC(c3ccccc3)N2)CCC(n2c3ccccc3c3ccc4c5ccccc5oc4c32)=C1.
What is the InChIKey of 12-[4-[2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-1,3-dien-1-yl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is LADJAPAIJONZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N4O/c1-3-12-29(13-4-1)32-16-11-17-33(28-32)45-47-43(30-14-5-2-6-15-30)46-44(48-45)31-22-24-34(25-23-31)49-39-20-9-7-18-35(39)37-26-27-38-36-19-8-10-21-40(36)50-42(38)41(37)49/h1-22,24,26-28,43,45,47H,23,25H2,(H,46,48).
What are the key properties of 12-[4-[2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-1,3-dien-1-yl]-[1]benzofuro[2,3-a]carbazole?
12-[4-[2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-1,3-dien-1-yl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 646.79 g/mol, XLogP of 10.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-1,3-dien-1-yl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 145067822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).