8-[4-[2-[5-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]cyclohepta-1,4,6-trien-1-yl]propan-2-yl]phenyl]-3,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10,12-hexaene

C48H42N4 — CID 138740015

IUPAC8-[4-[2-[5-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]cyclohepta-1,4,6-trien-1-yl]propan-2-yl]phenyl]-3,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10,12-hexaene
SMILESCC(C)(C1=CCC=C(C(C)(C)c2ccc(-n3c4ccccc4c4ncccc43)cc2)C=C1)c1ccc(-n2c3c(c4ncccc42)CC=CC=C3)cc1
InChIInChI=1S/C48H42N4/c1-47(2,35-23-27-37(28-24-35)51-41-17-7-5-6-15-39(41)45-43(51)19-11-31-49-45)33-13-10-14-34(22-21-33)48(3,4)36-25-29-38(30-26-36)52-42-18-9-8-16-40(42)46-44(52)20-12-32-50-46/h5-9,11-14,16-32H,10,15H2,1-4H3
InChIKeyANBCNNKFXBABKI-UHFFFAOYSA-N
MW674.89 g/mol
LogP11.71
Rot. Bonds6

About 8-[4-[2-[5-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]cyclohepta-1,4,6-trien-1-yl]propan-2-yl]phenyl]-3,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10,12-hexaene

8-[4-[2-[5-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]cyclohepta-1,4,6-trien-1-yl]propan-2-yl]phenyl]-3,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 138740015) has the molecular formula C48H42N4 and a molecular weight of 674.89 g/mol. Its IUPAC name is 8-[4-[2-[5-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]cyclohepta-1,4,6-trien-1-yl]propan-2-yl]phenyl]-3,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-[4-[2-[5-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]cyclohepta-1,4,6-trien-1-yl]propan-2-yl]phenyl]-3,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10,12-hexaene
PubChem CID138740015
Molecular FormulaC48H42N4
Molecular Weight674.89 g/mol
Exact Mass674.34
IUPAC Name8-[4-[2-[5-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]cyclohepta-1,4,6-trien-1-yl]propan-2-yl]phenyl]-3,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10,12-hexaene
SMILESCC(C)(C1=CCC=C(C(C)(C)c2ccc(-n3c4ccccc4c4ncccc43)cc2)C=C1)c1ccc(-n2c3c(c4ncccc42)CC=CC=C3)cc1
InChIInChI=1S/C48H42N4/c1-47(2,35-23-27-37(28-24-35)51-41-17-7-5-6-15-39(41)45-43(51)19-11-31-49-45)33-13-10-14-34(22-21-33)48(3,4)36-25-29-38(30-26-36)52-42-18-9-8-16-40(42)46-44(52)20-12-32-50-46/h5-9,11-14,16-32H,10,15H2,1-4H3
InChIKeyANBCNNKFXBABKI-UHFFFAOYSA-N
XLogP11.71
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-[4-[2-[5-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]cyclohepta-1,4,6-trien-1-yl]propan-2-yl]phenyl]-3,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Related Compounds

5-[3-[3-(8,9-dihydropyrido[3,2-b]indol-5-yl)phenyl]phenyl]pyrido[3,2-b]indole
CID 154556268
5-[4-[4-(4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]phenyl]pyrido[3,2-b]indole
CID 147682919
5-[5-tert-butyl-3-[4-[(3Z,5Z)-2-methylidene-7H-1-benzazonin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxy]phenyl]pyrido[3,2-b]indole
CID 143599049
5-[6-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-10H-cyclohepta[b]indole
CID 144673812
5-[3-(9-methyl-8,9-dihydropyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole
CID 143647877
5-[4-[4-[(3Z,5Z)-2,7-dihydro-1-benzazonin-1-yl]phenyl]phenyl]-10H-cyclohepta[b]indole
CID 129084472
N-(4-carbazol-9-ylphenyl)-4-(6H-cyclohepta[b]indol-5-yl)-N-[4-(10H-cyclohepta[b]indol-5-yl)phenyl]aniline
CID 145313886
5-pyridin-3-ylpyrido[3,2-b]indole
CID 59459758
8-(6,7-dihydropyrido[3,2-b]indol-5-yl)-5-[4-(4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]pyrido[3,2-b]indole
CID 144612649
5-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indole
CID 139496482
2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile
CID 139507241
5-[4-[4-(3,4-dihydropyrido[3,2-b]indol-5-yl)phenyl]phenyl]pyrido[3,2-b]indole
CID 147276427

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[5-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]cyclohepta-1,4,6-trien-1-yl]propan-2-yl]phenyl]-3,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-[4-[2-[5-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]cyclohepta-1,4,6-trien-1-yl]propan-2-yl]phenyl]-3,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10,12-hexaene (CID 138740015) is 8-[4-[2-[5-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]cyclohepta-1,4,6-trien-1-yl]propan-2-yl]phenyl]-3,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-[4-[2-[5-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]cyclohepta-1,4,6-trien-1-yl]propan-2-yl]phenyl]-3,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-[4-[2-[5-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]cyclohepta-1,4,6-trien-1-yl]propan-2-yl]phenyl]-3,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10,12-hexaene is CC(C)(C1=CCC=C(C(C)(C)c2ccc(-n3c4ccccc4c4ncccc43)cc2)C=C1)c1ccc(-n2c3c(c4ncccc42)CC=CC=C3)cc1.
What is the InChIKey of 8-[4-[2-[5-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]cyclohepta-1,4,6-trien-1-yl]propan-2-yl]phenyl]-3,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is ANBCNNKFXBABKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N4/c1-47(2,35-23-27-37(28-24-35)51-41-17-7-5-6-15-39(41)45-43(51)19-11-31-49-45)33-13-10-14-34(22-21-33)48(3,4)36-25-29-38(30-26-36)52-42-18-9-8-16-40(42)46-44(52)20-12-32-50-46/h5-9,11-14,16-32H,10,15H2,1-4H3.
What are the key properties of 8-[4-[2-[5-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]cyclohepta-1,4,6-trien-1-yl]propan-2-yl]phenyl]-3,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10,12-hexaene?
8-[4-[2-[5-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]cyclohepta-1,4,6-trien-1-yl]propan-2-yl]phenyl]-3,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 674.89 g/mol, XLogP of 11.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[5-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]cyclohepta-1,4,6-trien-1-yl]propan-2-yl]phenyl]-3,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 138740015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).