24-(1-methyl-4-phenyl-3,8a-dihydro-2H-quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

C37H27N3S — CID 130181347

IUPAC24-(1-methyl-4-phenyl-3,8a-dihydro-2H-quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
SMILESCN1C2C=CC=CC2=C(c2ccccc2)NC1n1c2ccccc2c2c3ccccc3c3c4ccccc4sc3c21
InChIInChI=1S/C37H27N3S/c1-39-29-20-10-8-18-27(29)34(23-13-3-2-4-14-23)38-37(39)40-30-21-11-7-17-26(30)32-24-15-5-6-16-25(24)33-28-19-9-12-22-31(28)41-36(33)35(32)40/h2-22,29,37-38H,1H3
InChIKeyQSYGBJLVCFJVLH-UHFFFAOYSA-N
MW545.71 g/mol
LogP9.21
Rot. Bonds2

About 24-(1-methyl-4-phenyl-3,8a-dihydro-2H-quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

24-(1-methyl-4-phenyl-3,8a-dihydro-2H-quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (PubChem CID 130181347) has the molecular formula C37H27N3S and a molecular weight of 545.71 g/mol. Its IUPAC name is 24-(1-methyl-4-phenyl-3,8a-dihydro-2H-quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name24-(1-methyl-4-phenyl-3,8a-dihydro-2H-quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
PubChem CID130181347
Molecular FormulaC37H27N3S
Molecular Weight545.71 g/mol
Exact Mass545.19
IUPAC Name24-(1-methyl-4-phenyl-3,8a-dihydro-2H-quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
SMILESCN1C2C=CC=CC2=C(c2ccccc2)NC1n1c2ccccc2c2c3ccccc3c3c4ccccc4sc3c21
InChIInChI=1S/C37H27N3S/c1-39-29-20-10-8-18-27(29)34(23-13-3-2-4-14-23)38-37(39)40-30-21-11-7-17-26(30)32-24-15-5-6-16-25(24)33-28-19-9-12-22-31(28)41-36(33)35(32)40/h2-22,29,37-38H,1H3
InChIKeyQSYGBJLVCFJVLH-UHFFFAOYSA-N
XLogP9.21
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.71
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 24-(1-methyl-4-phenyl-3,8a-dihydro-2H-quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene with MolForge

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Related Compounds

5-(4-cyclohexa-1,3-dien-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 126701043
21-phenyl-24-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-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 145085116
24-[3-(3-phenylphenyl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 155793719
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;hydride
CID 161034662
4-(4-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)-1,8a-dihydroquinazoline
CID 163444132
24-[4-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 146687849
24-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 145080034
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-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 155335491
24-(5-phenylpyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 122466021
20-carbazol-9-yl-24-(4-phenylphenyl)-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 129038228
24-(4-phenylphenyl)-20-[4-[24-(4-phenylphenyl)-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-undecaen-20-yl]phenyl]-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 129038210
21-phenyl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-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 155335678

Frequently Asked Questions

What is the IUPAC name of 24-(1-methyl-4-phenyl-3,8a-dihydro-2H-quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
The IUPAC name of 24-(1-methyl-4-phenyl-3,8a-dihydro-2H-quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (CID 130181347) is 24-(1-methyl-4-phenyl-3,8a-dihydro-2H-quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 24-(1-methyl-4-phenyl-3,8a-dihydro-2H-quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
The canonical SMILES for 24-(1-methyl-4-phenyl-3,8a-dihydro-2H-quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is CN1C2C=CC=CC2=C(c2ccccc2)NC1n1c2ccccc2c2c3ccccc3c3c4ccccc4sc3c21.
What is the InChIKey of 24-(1-methyl-4-phenyl-3,8a-dihydro-2H-quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
The InChIKey is QSYGBJLVCFJVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N3S/c1-39-29-20-10-8-18-27(29)34(23-13-3-2-4-14-23)38-37(39)40-30-21-11-7-17-26(30)32-24-15-5-6-16-25(24)33-28-19-9-12-22-31(28)41-36(33)35(32)40/h2-22,29,37-38H,1H3.
What are the key properties of 24-(1-methyl-4-phenyl-3,8a-dihydro-2H-quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
24-(1-methyl-4-phenyl-3,8a-dihydro-2H-quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene has a molecular weight of 545.71 g/mol, XLogP of 9.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(1-methyl-4-phenyl-3,8a-dihydro-2H-quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 130181347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).