5-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[4,3-b]indole

C46H28N4O2 — CID 118698530

IUPAC5-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[4,3-b]indole
SMILESc1cncc(-c2cc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4Oc4cc(-n5c6ccccc6c6cnccc65)ccc43)ccn2)c1
InChIInChI=1S/C46H28N4O2/c1-4-12-40-33(9-1)34-28-48-22-20-41(34)50(40)32-16-18-38-45(26-32)52-43-14-6-3-11-36(43)46(38)35-10-2-5-13-42(35)51-44-25-29(15-17-37(44)46)30-19-23-49-39(24-30)31-8-7-21-47-27-31/h1-28H
InChIKeyDPIYGDCECLGNCR-UHFFFAOYSA-N
MW668.76 g/mol
LogP10.90
Rot. Bonds3

About 5-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[4,3-b]indole

5-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[4,3-b]indole (PubChem CID 118698530) has the molecular formula C46H28N4O2 and a molecular weight of 668.76 g/mol. Its IUPAC name is 5-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[4,3-b]indole
PubChem CID118698530
Molecular FormulaC46H28N4O2
Molecular Weight668.76 g/mol
Exact Mass668.22
IUPAC Name5-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[4,3-b]indole
SMILESc1cncc(-c2cc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4Oc4cc(-n5c6ccccc6c6cnccc65)ccc43)ccn2)c1
InChIInChI=1S/C46H28N4O2/c1-4-12-40-33(9-1)34-28-48-22-20-41(34)50(40)32-16-18-38-45(26-32)52-43-14-6-3-11-36(43)46(38)35-10-2-5-13-42(35)51-44-25-29(15-17-37(44)46)30-19-23-49-39(24-30)31-8-7-21-47-27-31/h1-28H
InChIKeyDPIYGDCECLGNCR-UHFFFAOYSA-N
XLogP10.90
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.76
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[3,4-b]indole
CID 118698541
5-(3-pyrimidin-2-yl-9,9'-spirobi[xanthene]-3'-yl)pyrido[4,3-b]indole
CID 118698533
9-[3-(3-phenylphenyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole;9-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)pyrido[2,3-b]indole;9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole;9-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole;9-(3-pyridin-3-yl-9,9'-spirobi[xanthene]-3'-yl)carbazole;9-(3-pyridin-4-yl-9,9'-spirobi[xanthene]-3'-yl)carbazole;9-(3-pyridin-2-yl-9,9'-spirobi[xanthene]-3'-yl)pyrido[2,3-b]indole;9-(3-pyrimidin-2-yl-9,9'-spirobi[xanthene]-3'-yl)carbazole
CID 158756691
9-(3-pyridin-2-yl-9,9'-spirobi[xanthene]-3'-yl)pyrido[2,3-b]indole
CID 118698518
3'-carbazol-9-yl-6'-[9-(5-carbazol-9-yl-3-pyridinyl)carbazol-3-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 146655805
9-(2-pyridin-3-yl-4-pyridinyl)carbazole
CID 171768043
3'-carbazol-9-yl-5-[9-(3-carbazol-9-ylphenyl)carbazol-3-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 146656046
2-(3-pyridin-3-yl-9,9'-spirobi[xanthene]-3'-yl)pyridine
CID 118698448
5,6'-di(carbazol-9-yl)-2'-[9-(5-carbazol-9-yl-3-pyridinyl)carbazol-3-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 146654531
9-[24-(2-pyridin-3-yl-4-pyridinyl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2-dihydropyrido[3,4-b]indole
CID 118860733
2'-[9-(4-carbazol-9-yl-3-pyridinyl)carbazol-3-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 146654510
9-[6-(3,5-dipyridin-3-ylphenyl)-9,9,10,10-tetramethylanthracen-2-yl]carbazole
CID 146209484

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[4,3-b]indole?
The IUPAC name of 5-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[4,3-b]indole (CID 118698530) is 5-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[4,3-b]indole.
What is the SMILES notation for 5-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[4,3-b]indole?
The canonical SMILES for 5-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[4,3-b]indole is c1cncc(-c2cc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4Oc4cc(-n5c6ccccc6c6cnccc65)ccc43)ccn2)c1.
What is the InChIKey of 5-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[4,3-b]indole?
The InChIKey is DPIYGDCECLGNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O2/c1-4-12-40-33(9-1)34-28-48-22-20-41(34)50(40)32-16-18-38-45(26-32)52-43-14-6-3-11-36(43)46(38)35-10-2-5-13-42(35)51-44-25-29(15-17-37(44)46)30-19-23-49-39(24-30)31-8-7-21-47-27-31/h1-28H.
What are the key properties of 5-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[4,3-b]indole?
5-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[4,3-b]indole has a molecular weight of 668.76 g/mol, XLogP of 10.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[4,3-b]indole is sourced from PubChem (CID 118698530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).