31-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,18(30),19,21,23,25,28-tetradecaene

C48H28N4S — CID 129141982

IUPAC31-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,18(30),19,21,23,25,28-tetradecaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc5c6ccc7c(sc8ccc9ccccc9c87)c6n(-c6ccccc6)c5cc43)nc3ccccc23)cc1
InChIInChI=1S/C48H28N4S/c1-3-14-30(15-4-1)45-35-20-9-11-21-39(35)49-48(50-45)52-40-22-12-10-19-33(40)37-27-38-34-24-25-36-44-32-18-8-7-13-29(32)23-26-43(44)53-47(36)46(34)51(41(38)28-42(37)52)31-16-5-2-6-17-31/h1-28H
InChIKeyJXZLRGQVUBJVPI-UHFFFAOYSA-N
MW692.85 g/mol
LogP13.01
Rot. Bonds3

About 31-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,18(30),19,21,23,25,28-tetradecaene

31-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,18(30),19,21,23,25,28-tetradecaene (PubChem CID 129141982) has the molecular formula C48H28N4S and a molecular weight of 692.85 g/mol. Its IUPAC name is 31-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,18(30),19,21,23,25,28-tetradecaene.

Molecular Properties

Compound Name31-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,18(30),19,21,23,25,28-tetradecaene
PubChem CID129141982
Molecular FormulaC48H28N4S
Molecular Weight692.85 g/mol
Exact Mass692.20
IUPAC Name31-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,18(30),19,21,23,25,28-tetradecaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc5c6ccc7c(sc8ccc9ccccc9c87)c6n(-c6ccccc6)c5cc43)nc3ccccc23)cc1
InChIInChI=1S/C48H28N4S/c1-3-14-30(15-4-1)45-35-20-9-11-21-39(35)49-48(50-45)52-40-22-12-10-19-33(40)37-27-38-34-24-25-36-44-32-18-8-7-13-29(32)23-26-43(44)53-47(36)46(34)51(41(38)28-42(37)52)31-16-5-2-6-17-31/h1-28H
InChIKeyJXZLRGQVUBJVPI-UHFFFAOYSA-N
XLogP13.01
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.85
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 31-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,18(30),19,21,23,25,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 31-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,18(30),19,21,23,25,28-tetradecaene?
The IUPAC name of 31-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,18(30),19,21,23,25,28-tetradecaene (CID 129141982) is 31-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,18(30),19,21,23,25,28-tetradecaene.
What is the SMILES notation for 31-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,18(30),19,21,23,25,28-tetradecaene?
The canonical SMILES for 31-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,18(30),19,21,23,25,28-tetradecaene is c1ccc(-c2nc(-n3c4ccccc4c4cc5c6ccc7c(sc8ccc9ccccc9c87)c6n(-c6ccccc6)c5cc43)nc3ccccc23)cc1.
What is the InChIKey of 31-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,18(30),19,21,23,25,28-tetradecaene?
The InChIKey is JXZLRGQVUBJVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4S/c1-3-14-30(15-4-1)45-35-20-9-11-21-39(35)49-48(50-45)52-40-22-12-10-19-33(40)37-27-38-34-24-25-36-44-32-18-8-7-13-29(32)23-26-43(44)53-47(36)46(34)51(41(38)28-42(37)52)31-16-5-2-6-17-31/h1-28H.
What are the key properties of 31-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,18(30),19,21,23,25,28-tetradecaene?
31-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,18(30),19,21,23,25,28-tetradecaene has a molecular weight of 692.85 g/mol, XLogP of 13.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 31-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,18(30),19,21,23,25,28-tetradecaene is sourced from PubChem (CID 129141982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).