3-dibenzothiophen-4-yl-12-[4-(2,3-dihydronaphthalen-1-yl)quinazolin-2-yl]-1,2-dihydro-[1]benzofuro[2,3-a]carbazole

C48H31N3OS — CID 87287281

IUPAC3-dibenzothiophen-4-yl-12-[4-(2,3-dihydronaphthalen-1-yl)quinazolin-2-yl]-1,2-dihydro-[1]benzofuro[2,3-a]carbazole
SMILESC1=C(c2cccc3c2sc2ccccc23)CCc2c1c1ccc3c4ccccc4oc3c1n2-c1nc(C2=c3ccccc3=CCC2)c2ccccc2n1
InChIInChI=1S/C48H31N3OS/c1-2-13-30-28(11-1)12-9-18-34(30)44-38-16-3-6-20-40(38)49-48(50-44)51-41-26-23-29(31-17-10-19-37-33-15-5-8-22-43(33)53-47(31)37)27-39(41)35-24-25-36-32-14-4-7-21-42(32)52-46(36)45(35)51/h1-8,10-17,19-22,24-25,27H,9,18,23,26H2
InChIKeyXECNRQVPYLPEAQ-UHFFFAOYSA-N
MW697.86 g/mol
LogP11.10
Rot. Bonds3

About 3-dibenzothiophen-4-yl-12-[4-(2,3-dihydronaphthalen-1-yl)quinazolin-2-yl]-1,2-dihydro-[1]benzofuro[2,3-a]carbazole

3-dibenzothiophen-4-yl-12-[4-(2,3-dihydronaphthalen-1-yl)quinazolin-2-yl]-1,2-dihydro-[1]benzofuro[2,3-a]carbazole (PubChem CID 87287281) has the molecular formula C48H31N3OS and a molecular weight of 697.86 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-12-[4-(2,3-dihydronaphthalen-1-yl)quinazolin-2-yl]-1,2-dihydro-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-12-[4-(2,3-dihydronaphthalen-1-yl)quinazolin-2-yl]-1,2-dihydro-[1]benzofuro[2,3-a]carbazole
PubChem CID87287281
Molecular FormulaC48H31N3OS
Molecular Weight697.86 g/mol
Exact Mass697.22
IUPAC Name3-dibenzothiophen-4-yl-12-[4-(2,3-dihydronaphthalen-1-yl)quinazolin-2-yl]-1,2-dihydro-[1]benzofuro[2,3-a]carbazole
SMILESC1=C(c2cccc3c2sc2ccccc23)CCc2c1c1ccc3c4ccccc4oc3c1n2-c1nc(C2=c3ccccc3=CCC2)c2ccccc2n1
InChIInChI=1S/C48H31N3OS/c1-2-13-30-28(11-1)12-9-18-34(30)44-38-16-3-6-20-40(38)49-48(50-44)51-41-26-23-29(31-17-10-19-37-33-15-5-8-22-43(33)53-47(31)37)27-39(41)35-24-25-36-32-14-4-7-21-42(32)52-46(36)45(35)51/h1-8,10-17,19-22,24-25,27H,9,18,23,26H2
InChIKeyXECNRQVPYLPEAQ-UHFFFAOYSA-N
XLogP11.10
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.86
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-12-[4-(2,3-dihydronaphthalen-1-yl)quinazolin-2-yl]-1,2-dihydro-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 3-dibenzothiophen-4-yl-12-[4-(2,3-dihydronaphthalen-1-yl)quinazolin-2-yl]-1,2-dihydro-[1]benzofuro[2,3-a]carbazole (CID 87287281) is 3-dibenzothiophen-4-yl-12-[4-(2,3-dihydronaphthalen-1-yl)quinazolin-2-yl]-1,2-dihydro-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 3-dibenzothiophen-4-yl-12-[4-(2,3-dihydronaphthalen-1-yl)quinazolin-2-yl]-1,2-dihydro-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 3-dibenzothiophen-4-yl-12-[4-(2,3-dihydronaphthalen-1-yl)quinazolin-2-yl]-1,2-dihydro-[1]benzofuro[2,3-a]carbazole is C1=C(c2cccc3c2sc2ccccc23)CCc2c1c1ccc3c4ccccc4oc3c1n2-c1nc(C2=c3ccccc3=CCC2)c2ccccc2n1.
What is the InChIKey of 3-dibenzothiophen-4-yl-12-[4-(2,3-dihydronaphthalen-1-yl)quinazolin-2-yl]-1,2-dihydro-[1]benzofuro[2,3-a]carbazole?
The InChIKey is XECNRQVPYLPEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3OS/c1-2-13-30-28(11-1)12-9-18-34(30)44-38-16-3-6-20-40(38)49-48(50-44)51-41-26-23-29(31-17-10-19-37-33-15-5-8-22-43(33)53-47(31)37)27-39(41)35-24-25-36-32-14-4-7-21-42(32)52-46(36)45(35)51/h1-8,10-17,19-22,24-25,27H,9,18,23,26H2.
What are the key properties of 3-dibenzothiophen-4-yl-12-[4-(2,3-dihydronaphthalen-1-yl)quinazolin-2-yl]-1,2-dihydro-[1]benzofuro[2,3-a]carbazole?
3-dibenzothiophen-4-yl-12-[4-(2,3-dihydronaphthalen-1-yl)quinazolin-2-yl]-1,2-dihydro-[1]benzofuro[2,3-a]carbazole has a molecular weight of 697.86 g/mol, XLogP of 11.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-4-yl-12-[4-(2,3-dihydronaphthalen-1-yl)quinazolin-2-yl]-1,2-dihydro-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 87287281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).