8-(2-pyridin-2-ylphenyl)-5-(8-pyrido[3,2-b]indol-5-yldibenzothiophen-2-yl)pyrido[3,2-b]indole

C45H27N5S — CID 58370082

IUPAC8-(2-pyridin-2-ylphenyl)-5-(8-pyrido[3,2-b]indol-5-yldibenzothiophen-2-yl)pyrido[3,2-b]indole
SMILESc1ccc(-c2ccccc2-c2ccc3c(c2)c2ncccc2n3-c2ccc3sc4ccc(-n5c6ccccc6c6ncccc65)cc4c3c2)nc1
InChIInChI=1S/C45H27N5S/c1-2-10-32(37-12-5-6-22-46-37)31(9-1)28-16-19-39-36(25-28)45-41(15-8-24-48-45)50(39)30-18-21-43-35(27-30)34-26-29(17-20-42(34)51-43)49-38-13-4-3-11-33(38)44-40(49)14-7-23-47-44/h1-27H
InChIKeyZQTZTUNXGIWIRZ-UHFFFAOYSA-N
MW669.81 g/mol
LogP11.77
Rot. Bonds4

About 8-(2-pyridin-2-ylphenyl)-5-(8-pyrido[3,2-b]indol-5-yldibenzothiophen-2-yl)pyrido[3,2-b]indole

8-(2-pyridin-2-ylphenyl)-5-(8-pyrido[3,2-b]indol-5-yldibenzothiophen-2-yl)pyrido[3,2-b]indole (PubChem CID 58370082) has the molecular formula C45H27N5S and a molecular weight of 669.81 g/mol. Its IUPAC name is 8-(2-pyridin-2-ylphenyl)-5-(8-pyrido[3,2-b]indol-5-yldibenzothiophen-2-yl)pyrido[3,2-b]indole.

Molecular Properties

Compound Name8-(2-pyridin-2-ylphenyl)-5-(8-pyrido[3,2-b]indol-5-yldibenzothiophen-2-yl)pyrido[3,2-b]indole
PubChem CID58370082
Molecular FormulaC45H27N5S
Molecular Weight669.81 g/mol
Exact Mass669.20
IUPAC Name8-(2-pyridin-2-ylphenyl)-5-(8-pyrido[3,2-b]indol-5-yldibenzothiophen-2-yl)pyrido[3,2-b]indole
SMILESc1ccc(-c2ccccc2-c2ccc3c(c2)c2ncccc2n3-c2ccc3sc4ccc(-n5c6ccccc6c6ncccc65)cc4c3c2)nc1
InChIInChI=1S/C45H27N5S/c1-2-10-32(37-12-5-6-22-46-37)31(9-1)28-16-19-39-36(25-28)45-41(15-8-24-48-45)50(39)30-18-21-43-35(27-30)34-26-29(17-20-42(34)51-43)49-38-13-4-3-11-33(38)44-40(49)14-7-23-47-44/h1-27H
InChIKeyZQTZTUNXGIWIRZ-UHFFFAOYSA-N
XLogP11.77
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.81
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2-pyridin-2-ylphenyl)-5-(8-pyrido[3,2-b]indol-5-yldibenzothiophen-2-yl)pyrido[3,2-b]indole?
The IUPAC name of 8-(2-pyridin-2-ylphenyl)-5-(8-pyrido[3,2-b]indol-5-yldibenzothiophen-2-yl)pyrido[3,2-b]indole (CID 58370082) is 8-(2-pyridin-2-ylphenyl)-5-(8-pyrido[3,2-b]indol-5-yldibenzothiophen-2-yl)pyrido[3,2-b]indole.
What is the SMILES notation for 8-(2-pyridin-2-ylphenyl)-5-(8-pyrido[3,2-b]indol-5-yldibenzothiophen-2-yl)pyrido[3,2-b]indole?
The canonical SMILES for 8-(2-pyridin-2-ylphenyl)-5-(8-pyrido[3,2-b]indol-5-yldibenzothiophen-2-yl)pyrido[3,2-b]indole is c1ccc(-c2ccccc2-c2ccc3c(c2)c2ncccc2n3-c2ccc3sc4ccc(-n5c6ccccc6c6ncccc65)cc4c3c2)nc1.
What is the InChIKey of 8-(2-pyridin-2-ylphenyl)-5-(8-pyrido[3,2-b]indol-5-yldibenzothiophen-2-yl)pyrido[3,2-b]indole?
The InChIKey is ZQTZTUNXGIWIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5S/c1-2-10-32(37-12-5-6-22-46-37)31(9-1)28-16-19-39-36(25-28)45-41(15-8-24-48-45)50(39)30-18-21-43-35(27-30)34-26-29(17-20-42(34)51-43)49-38-13-4-3-11-33(38)44-40(49)14-7-23-47-44/h1-27H.
What are the key properties of 8-(2-pyridin-2-ylphenyl)-5-(8-pyrido[3,2-b]indol-5-yldibenzothiophen-2-yl)pyrido[3,2-b]indole?
8-(2-pyridin-2-ylphenyl)-5-(8-pyrido[3,2-b]indol-5-yldibenzothiophen-2-yl)pyrido[3,2-b]indole has a molecular weight of 669.81 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-pyridin-2-ylphenyl)-5-(8-pyrido[3,2-b]indol-5-yldibenzothiophen-2-yl)pyrido[3,2-b]indole is sourced from PubChem (CID 58370082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).