3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

C47H28N4S — CID 134361361

IUPAC3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
SMILESc1ccc(-c2ccc(-c3ccc(-c4nc(-n5c6ncccc6c6c7ccccc7c7c8ccccc8sc7c65)nc5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C47H28N4S/c1-2-11-29(12-3-1)30-20-22-31(23-21-30)32-24-26-33(27-25-32)43-36-15-6-8-18-39(36)49-47(50-43)51-44-41(38-17-10-28-48-46(38)51)34-13-4-5-14-35(34)42-37-16-7-9-19-40(37)52-45(42)44/h1-28H
InChIKeyOPOZBRYRXJNLKD-UHFFFAOYSA-N
MW680.84 g/mol
LogP12.64
Rot. Bonds4

About 3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (PubChem CID 134361361) has the molecular formula C47H28N4S and a molecular weight of 680.84 g/mol. Its IUPAC name is 3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
PubChem CID134361361
Molecular FormulaC47H28N4S
Molecular Weight680.84 g/mol
Exact Mass680.20
IUPAC Name3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
SMILESc1ccc(-c2ccc(-c3ccc(-c4nc(-n5c6ncccc6c6c7ccccc7c7c8ccccc8sc7c65)nc5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C47H28N4S/c1-2-11-29(12-3-1)30-20-22-31(23-21-30)32-24-26-33(27-25-32)43-36-15-6-8-18-39(36)49-47(50-43)51-44-41(38-17-10-28-48-46(38)51)34-13-4-5-14-35(34)42-37-16-7-9-19-40(37)52-45(42)44/h1-28H
InChIKeyOPOZBRYRXJNLKD-UHFFFAOYSA-N
XLogP12.64
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene with MolForge

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Related Compounds

3-(4-phenylquinazolin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene
CID 134361309
18-[4-(4-phenylphenyl)quinazolin-2-yl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene
CID 138640088
3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 134361451
23-(4-phenylquinazolin-2-yl)-3,13-dithia-23-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11,14,17,19,21-decaene
CID 134361610
24-(4-phenylquinazolin-2-yl)-3-thia-5,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 134361533
12-(4-phenylquinazolin-2-yl)-9-thia-12,25,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(28),2(10),3,5,7,11(19),13,15,17,20,22,24,26-tridecaene
CID 134361467
9-[4-(4-phenylphenyl)quinazolin-2-yl]-18,21-dithia-9,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 138639881
24-(4-phenylquinazolin-2-yl)-3-thia-12,15,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 122523947
24-(3-phenylphenyl)-20-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 130452319
18-(4-phenylquinazolin-2-yl)-9,27-dithia-7,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene
CID 138640060
7-deuterio-28-(4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631812
20-(9-phenylcarbazol-3-yl)-24-(4-phenylquinazolin-2-yl)-3-thia-8,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 134361608

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
The IUPAC name of 3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (CID 134361361) is 3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
The canonical SMILES for 3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is c1ccc(-c2ccc(-c3ccc(-c4nc(-n5c6ncccc6c6c7ccccc7c7c8ccccc8sc7c65)nc5ccccc45)cc3)cc2)cc1.
What is the InChIKey of 3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
The InChIKey is OPOZBRYRXJNLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4S/c1-2-11-29(12-3-1)30-20-22-31(23-21-30)32-24-26-33(27-25-32)43-36-15-6-8-18-39(36)49-47(50-43)51-44-41(38-17-10-28-48-46(38)51)34-13-4-5-14-35(34)42-37-16-7-9-19-40(37)52-45(42)44/h1-28H.
What are the key properties of 3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene has a molecular weight of 680.84 g/mol, XLogP of 12.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]-24-thia-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 134361361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).