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

C47H29N3O2 — CID 118698541

IUPAC9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[3,4-b]indole
SMILESc1cncc(-c2cccc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4Oc4cc(-n5c6ccccc6c6ccncc65)ccc43)c2)c1
InChIInChI=1S/C47H29N3O2/c1-4-15-41-35(12-1)36-22-24-49-29-42(36)50(41)34-19-21-40-46(27-34)52-44-17-6-3-14-38(44)47(40)37-13-2-5-16-43(37)51-45-26-32(18-20-39(45)47)30-9-7-10-31(25-30)33-11-8-23-48-28-33/h1-29H
InChIKeyCAUKXMQZQIOISK-UHFFFAOYSA-N
MW667.77 g/mol
LogP11.50
Rot. Bonds3

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

9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[3,4-b]indole (PubChem CID 118698541) has the molecular formula C47H29N3O2 and a molecular weight of 667.77 g/mol. Its IUPAC name is 9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[3,4-b]indole
PubChem CID118698541
Molecular FormulaC47H29N3O2
Molecular Weight667.77 g/mol
Exact Mass667.23
IUPAC Name9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[3,4-b]indole
SMILESc1cncc(-c2cccc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4Oc4cc(-n5c6ccccc6c6ccncc65)ccc43)c2)c1
InChIInChI=1S/C47H29N3O2/c1-4-15-41-35(12-1)36-22-24-49-29-42(36)50(41)34-19-21-40-46(27-34)52-44-17-6-3-14-38(44)47(40)37-13-2-5-16-43(37)51-45-26-32(18-20-39(45)47)30-9-7-10-31(25-30)33-11-8-23-48-28-33/h1-29H
InChIKeyCAUKXMQZQIOISK-UHFFFAOYSA-N
XLogP11.50
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.77
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[4,3-b]indole
CID 118698530
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
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
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
9-[6-(3,5-dipyridin-3-ylphenyl)-9,9,10,10-tetramethylanthracen-2-yl]carbazole
CID 146209484
9-[8-[3-(8-pyrido[3,4-b]indol-9-yldibenzofuran-2-yl)phenyl]dibenzofuran-2-yl]pyrido[3,4-b]indole
CID 58038552
1'-(3-pyrido[3,4-b]indol-9-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 146654499
9-(3-pyridin-2-yl-9,9'-spirobi[xanthene]-3'-yl)pyrido[2,3-b]indole
CID 118698518
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-[9-(5-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-3'-yl)pyrido[3,4-b]indol-6-yl]carbazole-3-carbonitrile
CID 146656013
2'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 146654397

Frequently Asked Questions

What is the IUPAC name of 9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[3,4-b]indole?
The IUPAC name of 9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[3,4-b]indole (CID 118698541) is 9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[3,4-b]indole.
What is the SMILES notation for 9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[3,4-b]indole?
The canonical SMILES for 9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[3,4-b]indole is c1cncc(-c2cccc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4Oc4cc(-n5c6ccccc6c6ccncc65)ccc43)c2)c1.
What is the InChIKey of 9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[3,4-b]indole?
The InChIKey is CAUKXMQZQIOISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O2/c1-4-15-41-35(12-1)36-22-24-49-29-42(36)50(41)34-19-21-40-46(27-34)52-44-17-6-3-14-38(44)47(40)37-13-2-5-16-43(37)51-45-26-32(18-20-39(45)47)30-9-7-10-31(25-30)33-11-8-23-48-28-33/h1-29H.
What are the key properties of 9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[3,4-b]indole?
9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[3,4-b]indole has a molecular weight of 667.77 g/mol, XLogP of 11.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[3,4-b]indole is sourced from PubChem (CID 118698541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).