3-[3-(4-phenylquinazolin-2-yl)phenyl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

C40H23N3S2 — CID 118602167

IUPAC3-[3-(4-phenylquinazolin-2-yl)phenyl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILESc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6c7sc8ccccc8c7sc6c54)c3)nc3ccccc23)cc1
InChIInChI=1S/C40H23N3S2/c1-2-11-24(12-3-1)35-29-16-4-7-18-32(29)41-40(42-35)25-13-10-14-26(23-25)43-33-19-8-5-15-27(33)28-21-22-31-37(36(28)43)45-38-30-17-6-9-20-34(30)44-39(31)38/h1-23H
InChIKeyLJGWFCIWASZIIA-UHFFFAOYSA-N
MW609.78 g/mol
LogP11.64
Rot. Bonds3

About 3-[3-(4-phenylquinazolin-2-yl)phenyl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

3-[3-(4-phenylquinazolin-2-yl)phenyl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (PubChem CID 118602167) has the molecular formula C40H23N3S2 and a molecular weight of 609.78 g/mol. Its IUPAC name is 3-[3-(4-phenylquinazolin-2-yl)phenyl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.

Molecular Properties

Compound Name3-[3-(4-phenylquinazolin-2-yl)phenyl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
PubChem CID118602167
Molecular FormulaC40H23N3S2
Molecular Weight609.78 g/mol
Exact Mass609.13
IUPAC Name3-[3-(4-phenylquinazolin-2-yl)phenyl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILESc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6c7sc8ccccc8c7sc6c54)c3)nc3ccccc23)cc1
InChIInChI=1S/C40H23N3S2/c1-2-11-24(12-3-1)35-29-16-4-7-18-32(29)41-40(42-35)25-13-10-14-26(23-25)43-33-19-8-5-15-27(33)28-21-22-31-37(36(28)43)45-38-30-17-6-9-20-34(30)44-39(31)38/h1-23H
InChIKeyLJGWFCIWASZIIA-UHFFFAOYSA-N
XLogP11.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.78
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-(4-phenylquinazolin-2-yl)phenyl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-phenylquinazolin-2-yl)phenyl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The IUPAC name of 3-[3-(4-phenylquinazolin-2-yl)phenyl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (CID 118602167) is 3-[3-(4-phenylquinazolin-2-yl)phenyl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.
What is the SMILES notation for 3-[3-(4-phenylquinazolin-2-yl)phenyl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The canonical SMILES for 3-[3-(4-phenylquinazolin-2-yl)phenyl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6c7sc8ccccc8c7sc6c54)c3)nc3ccccc23)cc1.
What is the InChIKey of 3-[3-(4-phenylquinazolin-2-yl)phenyl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The InChIKey is LJGWFCIWASZIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3S2/c1-2-11-24(12-3-1)35-29-16-4-7-18-32(29)41-40(42-35)25-13-10-14-26(23-25)43-33-19-8-5-15-27(33)28-21-22-31-37(36(28)43)45-38-30-17-6-9-20-34(30)44-39(31)38/h1-23H.
What are the key properties of 3-[3-(4-phenylquinazolin-2-yl)phenyl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
3-[3-(4-phenylquinazolin-2-yl)phenyl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene has a molecular weight of 609.78 g/mol, XLogP of 11.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-phenylquinazolin-2-yl)phenyl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is sourced from PubChem (CID 118602167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).