5-[4-(4-pyrido[4,3-b]indol-5-ylcyclohexa-1,3-dien-1-yl)oxyphenyl]pyrido[4,3-b]indole

C34H24N4O — CID 70951075

IUPAC5-[4-(4-pyrido[4,3-b]indol-5-ylcyclohexa-1,3-dien-1-yl)oxyphenyl]pyrido[4,3-b]indole
SMILESC1=C(Oc2ccc(-n3c4ccccc4c4cnccc43)cc2)CCC(n2c3ccccc3c3cnccc32)=C1
InChIInChI=1S/C34H24N4O/c1-3-7-31-27(5-1)29-21-35-19-17-33(29)37(31)23-9-13-25(14-10-23)39-26-15-11-24(12-16-26)38-32-8-4-2-6-28(32)30-22-36-20-18-34(30)38/h1-11,13-15,17-22H,12,16H2
InChIKeyLQQCHFIFBSXGGK-UHFFFAOYSA-N
MW504.59 g/mol
LogP8.28
Rot. Bonds4

About 5-[4-(4-pyrido[4,3-b]indol-5-ylcyclohexa-1,3-dien-1-yl)oxyphenyl]pyrido[4,3-b]indole

5-[4-(4-pyrido[4,3-b]indol-5-ylcyclohexa-1,3-dien-1-yl)oxyphenyl]pyrido[4,3-b]indole (PubChem CID 70951075) has the molecular formula C34H24N4O and a molecular weight of 504.59 g/mol. Its IUPAC name is 5-[4-(4-pyrido[4,3-b]indol-5-ylcyclohexa-1,3-dien-1-yl)oxyphenyl]pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-[4-(4-pyrido[4,3-b]indol-5-ylcyclohexa-1,3-dien-1-yl)oxyphenyl]pyrido[4,3-b]indole
PubChem CID70951075
Molecular FormulaC34H24N4O
Molecular Weight504.59 g/mol
Exact Mass504.20
IUPAC Name5-[4-(4-pyrido[4,3-b]indol-5-ylcyclohexa-1,3-dien-1-yl)oxyphenyl]pyrido[4,3-b]indole
SMILESC1=C(Oc2ccc(-n3c4ccccc4c4cnccc43)cc2)CCC(n2c3ccccc3c3cnccc32)=C1
InChIInChI=1S/C34H24N4O/c1-3-7-31-27(5-1)29-21-35-19-17-33(29)37(31)23-9-13-25(14-10-23)39-26-15-11-24(12-16-26)38-32-8-4-2-6-28(32)30-22-36-20-18-34(30)38/h1-11,13-15,17-22H,12,16H2
InChIKeyLQQCHFIFBSXGGK-UHFFFAOYSA-N
XLogP8.28
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-pyrido[4,3-b]indol-5-ylcyclohexa-1,3-dien-1-yl)oxyphenyl]pyrido[4,3-b]indole?
The IUPAC name of 5-[4-(4-pyrido[4,3-b]indol-5-ylcyclohexa-1,3-dien-1-yl)oxyphenyl]pyrido[4,3-b]indole (CID 70951075) is 5-[4-(4-pyrido[4,3-b]indol-5-ylcyclohexa-1,3-dien-1-yl)oxyphenyl]pyrido[4,3-b]indole.
What is the SMILES notation for 5-[4-(4-pyrido[4,3-b]indol-5-ylcyclohexa-1,3-dien-1-yl)oxyphenyl]pyrido[4,3-b]indole?
The canonical SMILES for 5-[4-(4-pyrido[4,3-b]indol-5-ylcyclohexa-1,3-dien-1-yl)oxyphenyl]pyrido[4,3-b]indole is C1=C(Oc2ccc(-n3c4ccccc4c4cnccc43)cc2)CCC(n2c3ccccc3c3cnccc32)=C1.
What is the InChIKey of 5-[4-(4-pyrido[4,3-b]indol-5-ylcyclohexa-1,3-dien-1-yl)oxyphenyl]pyrido[4,3-b]indole?
The InChIKey is LQQCHFIFBSXGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N4O/c1-3-7-31-27(5-1)29-21-35-19-17-33(29)37(31)23-9-13-25(14-10-23)39-26-15-11-24(12-16-26)38-32-8-4-2-6-28(32)30-22-36-20-18-34(30)38/h1-11,13-15,17-22H,12,16H2.
What are the key properties of 5-[4-(4-pyrido[4,3-b]indol-5-ylcyclohexa-1,3-dien-1-yl)oxyphenyl]pyrido[4,3-b]indole?
5-[4-(4-pyrido[4,3-b]indol-5-ylcyclohexa-1,3-dien-1-yl)oxyphenyl]pyrido[4,3-b]indole has a molecular weight of 504.59 g/mol, XLogP of 8.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-pyrido[4,3-b]indol-5-ylcyclohexa-1,3-dien-1-yl)oxyphenyl]pyrido[4,3-b]indole is sourced from PubChem (CID 70951075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).