9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]carbazole

C45H27F3N4 — CID 90062659

IUPAC9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]carbazole
SMILESFC(F)(F)c1cccc(-n2ccc3cc4c5ccccc5n(-c5nc(-c6ccc(-c7cccc8ccccc78)cc6)c6ccccc6n5)c4cc32)c1
InChIInChI=1S/C45H27F3N4/c46-45(47,48)32-11-8-12-33(26-32)51-24-23-31-25-38-36-14-4-6-18-40(36)52(42(38)27-41(31)51)44-49-39-17-5-3-15-37(39)43(50-44)30-21-19-29(20-22-30)35-16-7-10-28-9-1-2-13-34(28)35/h1-27H
InChIKeyLASDVRWHKHYHAR-UHFFFAOYSA-N
MW680.73 g/mol
LogP12.18
Rot. Bonds4

About 9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]carbazole

9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]carbazole (PubChem CID 90062659) has the molecular formula C45H27F3N4 and a molecular weight of 680.73 g/mol. Its IUPAC name is 9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]carbazole.

Molecular Properties

Compound Name9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]carbazole
PubChem CID90062659
Molecular FormulaC45H27F3N4
Molecular Weight680.73 g/mol
Exact Mass680.22
IUPAC Name9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]carbazole
SMILESFC(F)(F)c1cccc(-n2ccc3cc4c5ccccc5n(-c5nc(-c6ccc(-c7cccc8ccccc78)cc6)c6ccccc6n5)c4cc32)c1
InChIInChI=1S/C45H27F3N4/c46-45(47,48)32-11-8-12-33(26-32)51-24-23-31-25-38-36-14-4-6-18-40(36)52(42(38)27-41(31)51)44-49-39-17-5-3-15-37(39)43(50-44)30-21-19-29(20-22-30)35-16-7-10-28-9-1-2-13-34(28)35/h1-27H
InChIKeyLASDVRWHKHYHAR-UHFFFAOYSA-N
XLogP12.18
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.73
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]carbazole?
The IUPAC name of 9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]carbazole (CID 90062659) is 9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]carbazole.
What is the SMILES notation for 9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]carbazole?
The canonical SMILES for 9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]carbazole is FC(F)(F)c1cccc(-n2ccc3cc4c5ccccc5n(-c5nc(-c6ccc(-c7cccc8ccccc78)cc6)c6ccccc6n5)c4cc32)c1.
What is the InChIKey of 9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]carbazole?
The InChIKey is LASDVRWHKHYHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27F3N4/c46-45(47,48)32-11-8-12-33(26-32)51-24-23-31-25-38-36-14-4-6-18-40(36)52(42(38)27-41(31)51)44-49-39-17-5-3-15-37(39)43(50-44)30-21-19-29(20-22-30)35-16-7-10-28-9-1-2-13-34(28)35/h1-27H.
What are the key properties of 9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]carbazole?
9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]carbazole has a molecular weight of 680.73 g/mol, XLogP of 12.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]carbazole is sourced from PubChem (CID 90062659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).