6-cyclohexa-1,5-dien-1-yl-9-[9-(3-phenyl-3,4,7,8-tetrahydroisoquinolin-1-yl)-2,3,6,7,8,9-hexahydrodibenzofuran-4-yl]-3,4-dihydrocarbazole

C45H42N2O — CID 163851609

IUPAC6-cyclohexa-1,5-dien-1-yl-9-[9-(3-phenyl-3,4,7,8-tetrahydroisoquinolin-1-yl)-2,3,6,7,8,9-hexahydrodibenzofuran-4-yl]-3,4-dihydrocarbazole
SMILESC1=CC(c2ccc3c(c2)c2c(n3C3=c4oc5c(c4=CCC3)C(C3=NC(c4ccccc4)CC4=C3CCC=C4)CCC5)C=CCC2)=CCC1
InChIInChI=1S/C45H42N2O/c1-3-13-29(14-4-1)31-25-26-40-37(27-31)34-19-9-10-22-39(34)47(40)41-23-11-21-36-43-35(20-12-24-42(43)48-45(36)41)44-33-18-8-7-17-32(33)28-38(46-44)30-15-5-2-6-16-30/h2-3,5-7,10,13-17,21-22,25-27,35,38H,1,4,8-9,11-12,18-20,23-24,28H2
InChIKeyOUVLVGPCSYCABO-UHFFFAOYSA-N
MW626.84 g/mol
LogP9.81
Rot. Bonds4

About 6-cyclohexa-1,5-dien-1-yl-9-[9-(3-phenyl-3,4,7,8-tetrahydroisoquinolin-1-yl)-2,3,6,7,8,9-hexahydrodibenzofuran-4-yl]-3,4-dihydrocarbazole

6-cyclohexa-1,5-dien-1-yl-9-[9-(3-phenyl-3,4,7,8-tetrahydroisoquinolin-1-yl)-2,3,6,7,8,9-hexahydrodibenzofuran-4-yl]-3,4-dihydrocarbazole (PubChem CID 163851609) has the molecular formula C45H42N2O and a molecular weight of 626.84 g/mol. Its IUPAC name is 6-cyclohexa-1,5-dien-1-yl-9-[9-(3-phenyl-3,4,7,8-tetrahydroisoquinolin-1-yl)-2,3,6,7,8,9-hexahydrodibenzofuran-4-yl]-3,4-dihydrocarbazole.

Molecular Properties

Compound Name6-cyclohexa-1,5-dien-1-yl-9-[9-(3-phenyl-3,4,7,8-tetrahydroisoquinolin-1-yl)-2,3,6,7,8,9-hexahydrodibenzofuran-4-yl]-3,4-dihydrocarbazole
PubChem CID163851609
Molecular FormulaC45H42N2O
Molecular Weight626.84 g/mol
Exact Mass626.33
IUPAC Name6-cyclohexa-1,5-dien-1-yl-9-[9-(3-phenyl-3,4,7,8-tetrahydroisoquinolin-1-yl)-2,3,6,7,8,9-hexahydrodibenzofuran-4-yl]-3,4-dihydrocarbazole
SMILESC1=CC(c2ccc3c(c2)c2c(n3C3=c4oc5c(c4=CCC3)C(C3=NC(c4ccccc4)CC4=C3CCC=C4)CCC5)C=CCC2)=CCC1
InChIInChI=1S/C45H42N2O/c1-3-13-29(14-4-1)31-25-26-40-37(27-31)34-19-9-10-22-39(34)47(40)41-23-11-21-36-43-35(20-12-24-42(43)48-45(36)41)44-33-18-8-7-17-32(33)28-38(46-44)30-15-5-2-6-16-30/h2-3,5-7,10,13-17,21-22,25-27,35,38H,1,4,8-9,11-12,18-20,23-24,28H2
InChIKeyOUVLVGPCSYCABO-UHFFFAOYSA-N
XLogP9.81
TPSA30.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole
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CID 163714938
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CID 167138282
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CID 70809922
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CID 170024945
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CID 137215423
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3-[8-(3,4-dihydrocarbazol-9-yl)-6,7-dihydrodibenzofuran-2-yl]-9-[2-(3-phenyl-3,4-dihydropyridin-2-yl)phenyl]-1,2-dihydrocarbazole
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6-tert-butyl-9-phenyl-3,4-dihydrocarbazole
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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexa-1,5-dien-1-yl-9-[9-(3-phenyl-3,4,7,8-tetrahydroisoquinolin-1-yl)-2,3,6,7,8,9-hexahydrodibenzofuran-4-yl]-3,4-dihydrocarbazole?
The IUPAC name of 6-cyclohexa-1,5-dien-1-yl-9-[9-(3-phenyl-3,4,7,8-tetrahydroisoquinolin-1-yl)-2,3,6,7,8,9-hexahydrodibenzofuran-4-yl]-3,4-dihydrocarbazole (CID 163851609) is 6-cyclohexa-1,5-dien-1-yl-9-[9-(3-phenyl-3,4,7,8-tetrahydroisoquinolin-1-yl)-2,3,6,7,8,9-hexahydrodibenzofuran-4-yl]-3,4-dihydrocarbazole.
What is the SMILES notation for 6-cyclohexa-1,5-dien-1-yl-9-[9-(3-phenyl-3,4,7,8-tetrahydroisoquinolin-1-yl)-2,3,6,7,8,9-hexahydrodibenzofuran-4-yl]-3,4-dihydrocarbazole?
The canonical SMILES for 6-cyclohexa-1,5-dien-1-yl-9-[9-(3-phenyl-3,4,7,8-tetrahydroisoquinolin-1-yl)-2,3,6,7,8,9-hexahydrodibenzofuran-4-yl]-3,4-dihydrocarbazole is C1=CC(c2ccc3c(c2)c2c(n3C3=c4oc5c(c4=CCC3)C(C3=NC(c4ccccc4)CC4=C3CCC=C4)CCC5)C=CCC2)=CCC1.
What is the InChIKey of 6-cyclohexa-1,5-dien-1-yl-9-[9-(3-phenyl-3,4,7,8-tetrahydroisoquinolin-1-yl)-2,3,6,7,8,9-hexahydrodibenzofuran-4-yl]-3,4-dihydrocarbazole?
The InChIKey is OUVLVGPCSYCABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N2O/c1-3-13-29(14-4-1)31-25-26-40-37(27-31)34-19-9-10-22-39(34)47(40)41-23-11-21-36-43-35(20-12-24-42(43)48-45(36)41)44-33-18-8-7-17-32(33)28-38(46-44)30-15-5-2-6-16-30/h2-3,5-7,10,13-17,21-22,25-27,35,38H,1,4,8-9,11-12,18-20,23-24,28H2.
What are the key properties of 6-cyclohexa-1,5-dien-1-yl-9-[9-(3-phenyl-3,4,7,8-tetrahydroisoquinolin-1-yl)-2,3,6,7,8,9-hexahydrodibenzofuran-4-yl]-3,4-dihydrocarbazole?
6-cyclohexa-1,5-dien-1-yl-9-[9-(3-phenyl-3,4,7,8-tetrahydroisoquinolin-1-yl)-2,3,6,7,8,9-hexahydrodibenzofuran-4-yl]-3,4-dihydrocarbazole has a molecular weight of 626.84 g/mol, XLogP of 9.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexa-1,5-dien-1-yl-9-[9-(3-phenyl-3,4,7,8-tetrahydroisoquinolin-1-yl)-2,3,6,7,8,9-hexahydrodibenzofuran-4-yl]-3,4-dihydrocarbazole is sourced from PubChem (CID 163851609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).