9-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole

C47H29N3O2 — CID 118698516

IUPAC9-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole
SMILESc1cncc(-c2cc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4Oc4cc(-n5c6ccccc6c6ccccc65)ccc43)ccn2)c1
InChIInChI=1S/C47H29N3O2/c1-5-15-41-34(11-1)35-12-2-6-16-42(35)50(41)33-20-22-39-46(28-33)52-44-18-8-4-14-37(44)47(39)36-13-3-7-17-43(36)51-45-27-30(19-21-38(45)47)31-23-25-49-40(26-31)32-10-9-24-48-29-32/h1-29H
InChIKeyIDGCNFOCUMWVHU-UHFFFAOYSA-N
MW667.77 g/mol
LogP11.50
Rot. Bonds3

About 9-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole

9-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole (PubChem CID 118698516) has the molecular formula C47H29N3O2 and a molecular weight of 667.77 g/mol. Its IUPAC name is 9-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole.

Molecular Properties

Compound Name9-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole
PubChem CID118698516
Molecular FormulaC47H29N3O2
Molecular Weight667.77 g/mol
Exact Mass667.23
IUPAC Name9-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole
SMILESc1cncc(-c2cc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4Oc4cc(-n5c6ccccc6c6ccccc65)ccc43)ccn2)c1
InChIInChI=1S/C47H29N3O2/c1-5-15-41-34(11-1)35-12-2-6-16-42(35)50(41)33-20-22-39-46(28-33)52-44-18-8-4-14-37(44)47(39)36-13-3-7-17-43(36)51-45-27-30(19-21-38(45)47)31-23-25-49-40(26-31)32-10-9-24-48-29-32/h1-29H
InChIKeyIDGCNFOCUMWVHU-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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Frequently Asked Questions

What is the IUPAC name of 9-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole?
The IUPAC name of 9-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole (CID 118698516) is 9-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole.
What is the SMILES notation for 9-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole?
The canonical SMILES for 9-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole is c1cncc(-c2cc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4Oc4cc(-n5c6ccccc6c6ccccc65)ccc43)ccn2)c1.
What is the InChIKey of 9-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole?
The InChIKey is IDGCNFOCUMWVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O2/c1-5-15-41-34(11-1)35-12-2-6-16-42(35)50(41)33-20-22-39-46(28-33)52-44-18-8-4-14-37(44)47(39)36-13-3-7-17-43(36)51-45-27-30(19-21-38(45)47)31-23-25-49-40(26-31)32-10-9-24-48-29-32/h1-29H.
What are the key properties of 9-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole?
9-[3-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole 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-(2-pyridin-3-yl-4-pyridinyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole is sourced from PubChem (CID 118698516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).