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

C40H24N4O2 — CID 118698533

IUPAC5-(3-pyrimidin-2-yl-9,9'-spirobi[xanthene]-3'-yl)pyrido[4,3-b]indole
SMILESc1cnc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3Oc3cc(-n4c5ccccc5c5cnccc54)ccc32)nc1
InChIInChI=1S/C40H24N4O2/c1-4-11-33-27(8-1)28-24-41-21-18-34(28)44(33)26-15-17-32-38(23-26)46-36-13-6-3-10-30(36)40(32)29-9-2-5-12-35(29)45-37-22-25(14-16-31(37)40)39-42-19-7-20-43-39/h1-24H
InChIKeyKFOHZBULQGTSCQ-UHFFFAOYSA-N
MW592.66 g/mol
LogP9.23
Rot. Bonds2

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

5-(3-pyrimidin-2-yl-9,9'-spirobi[xanthene]-3'-yl)pyrido[4,3-b]indole (PubChem CID 118698533) has the molecular formula C40H24N4O2 and a molecular weight of 592.66 g/mol. Its IUPAC name is 5-(3-pyrimidin-2-yl-9,9'-spirobi[xanthene]-3'-yl)pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-(3-pyrimidin-2-yl-9,9'-spirobi[xanthene]-3'-yl)pyrido[4,3-b]indole
PubChem CID118698533
Molecular FormulaC40H24N4O2
Molecular Weight592.66 g/mol
Exact Mass592.19
IUPAC Name5-(3-pyrimidin-2-yl-9,9'-spirobi[xanthene]-3'-yl)pyrido[4,3-b]indole
SMILESc1cnc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3Oc3cc(-n4c5ccccc5c5cnccc54)ccc32)nc1
InChIInChI=1S/C40H24N4O2/c1-4-11-33-27(8-1)28-24-41-21-18-34(28)44(33)26-15-17-32-38(23-26)46-36-13-6-3-10-30(36)40(32)29-9-2-5-12-35(29)45-37-22-25(14-16-31(37)40)39-42-19-7-20-43-39/h1-24H
InChIKeyKFOHZBULQGTSCQ-UHFFFAOYSA-N
XLogP9.23
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]pyrido[3,4-b]indole
CID 118698541
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
9-(3-pyridin-2-yl-9,9'-spirobi[xanthene]-3'-yl)pyrido[2,3-b]indole
CID 118698518
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'-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
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
3'-carbazol-9-yl-6'-(3-phenoxazin-10-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 146655393
1',6'-di(carbazol-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 146655287
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'-[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

Frequently Asked Questions

What is the IUPAC name of 5-(3-pyrimidin-2-yl-9,9'-spirobi[xanthene]-3'-yl)pyrido[4,3-b]indole?
The IUPAC name of 5-(3-pyrimidin-2-yl-9,9'-spirobi[xanthene]-3'-yl)pyrido[4,3-b]indole (CID 118698533) is 5-(3-pyrimidin-2-yl-9,9'-spirobi[xanthene]-3'-yl)pyrido[4,3-b]indole.
What is the SMILES notation for 5-(3-pyrimidin-2-yl-9,9'-spirobi[xanthene]-3'-yl)pyrido[4,3-b]indole?
The canonical SMILES for 5-(3-pyrimidin-2-yl-9,9'-spirobi[xanthene]-3'-yl)pyrido[4,3-b]indole is c1cnc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3Oc3cc(-n4c5ccccc5c5cnccc54)ccc32)nc1.
What is the InChIKey of 5-(3-pyrimidin-2-yl-9,9'-spirobi[xanthene]-3'-yl)pyrido[4,3-b]indole?
The InChIKey is KFOHZBULQGTSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4O2/c1-4-11-33-27(8-1)28-24-41-21-18-34(28)44(33)26-15-17-32-38(23-26)46-36-13-6-3-10-30(36)40(32)29-9-2-5-12-35(29)45-37-22-25(14-16-31(37)40)39-42-19-7-20-43-39/h1-24H.
What are the key properties of 5-(3-pyrimidin-2-yl-9,9'-spirobi[xanthene]-3'-yl)pyrido[4,3-b]indole?
5-(3-pyrimidin-2-yl-9,9'-spirobi[xanthene]-3'-yl)pyrido[4,3-b]indole has a molecular weight of 592.66 g/mol, XLogP of 9.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-pyrimidin-2-yl-9,9'-spirobi[xanthene]-3'-yl)pyrido[4,3-b]indole is sourced from PubChem (CID 118698533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).