12-[4-(4-tert-butylphenyl)quinazolin-2-yl]-18-[(E)-prop-1-enyl]-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene

C43H33N3S — CID 134224624

IUPAC12-[4-(4-tert-butylphenyl)quinazolin-2-yl]-18-[(E)-prop-1-enyl]-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
SMILESC/C=C/c1ccc2sc3cc4c5c6ccccc6ccc5n(-c5nc(-c6ccc(C(C)(C)C)cc6)c6ccccc6n5)c4cc3c2c1
InChIInChI=1S/C43H33N3S/c1-5-10-26-15-22-38-32(23-26)33-24-37-34(25-39(33)47-38)40-30-12-7-6-11-27(30)18-21-36(40)46(37)42-44-35-14-9-8-13-31(35)41(45-42)28-16-19-29(20-17-28)43(2,3)4/h5-25H,1-4H3/b10-5+
InChIKeyLDVBCSYVYLJVJG-BJMVGYQFSA-N
MW623.83 g/mol
LogP12.25
Rot. Bonds3

About 12-[4-(4-tert-butylphenyl)quinazolin-2-yl]-18-[(E)-prop-1-enyl]-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene

12-[4-(4-tert-butylphenyl)quinazolin-2-yl]-18-[(E)-prop-1-enyl]-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene (PubChem CID 134224624) has the molecular formula C43H33N3S and a molecular weight of 623.83 g/mol. Its IUPAC name is 12-[4-(4-tert-butylphenyl)quinazolin-2-yl]-18-[(E)-prop-1-enyl]-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene.

Molecular Properties

Compound Name12-[4-(4-tert-butylphenyl)quinazolin-2-yl]-18-[(E)-prop-1-enyl]-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
PubChem CID134224624
Molecular FormulaC43H33N3S
Molecular Weight623.83 g/mol
Exact Mass623.24
IUPAC Name12-[4-(4-tert-butylphenyl)quinazolin-2-yl]-18-[(E)-prop-1-enyl]-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
SMILESC/C=C/c1ccc2sc3cc4c5c6ccccc6ccc5n(-c5nc(-c6ccc(C(C)(C)C)cc6)c6ccccc6n5)c4cc3c2c1
InChIInChI=1S/C43H33N3S/c1-5-10-26-15-22-38-32(23-26)33-24-37-34(25-39(33)47-38)40-30-12-7-6-11-27(30)18-21-36(40)46(37)42-44-35-14-9-8-13-31(35)41(45-42)28-16-19-29(20-17-28)43(2,3)4/h5-25H,1-4H3/b10-5+
InChIKeyLDVBCSYVYLJVJG-BJMVGYQFSA-N
XLogP12.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.83
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[4-(4-tert-butylphenyl)quinazolin-2-yl]-18-[(E)-prop-1-enyl]-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-tert-butylphenyl)quinazolin-2-yl]-18-[(E)-prop-1-enyl]-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene?
The IUPAC name of 12-[4-(4-tert-butylphenyl)quinazolin-2-yl]-18-[(E)-prop-1-enyl]-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene (CID 134224624) is 12-[4-(4-tert-butylphenyl)quinazolin-2-yl]-18-[(E)-prop-1-enyl]-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene.
What is the SMILES notation for 12-[4-(4-tert-butylphenyl)quinazolin-2-yl]-18-[(E)-prop-1-enyl]-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene?
The canonical SMILES for 12-[4-(4-tert-butylphenyl)quinazolin-2-yl]-18-[(E)-prop-1-enyl]-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene is C/C=C/c1ccc2sc3cc4c5c6ccccc6ccc5n(-c5nc(-c6ccc(C(C)(C)C)cc6)c6ccccc6n5)c4cc3c2c1.
What is the InChIKey of 12-[4-(4-tert-butylphenyl)quinazolin-2-yl]-18-[(E)-prop-1-enyl]-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene?
The InChIKey is LDVBCSYVYLJVJG-BJMVGYQFSA-N. The full InChI is InChI=1S/C43H33N3S/c1-5-10-26-15-22-38-32(23-26)33-24-37-34(25-39(33)47-38)40-30-12-7-6-11-27(30)18-21-36(40)46(37)42-44-35-14-9-8-13-31(35)41(45-42)28-16-19-29(20-17-28)43(2,3)4/h5-25H,1-4H3/b10-5+.
What are the key properties of 12-[4-(4-tert-butylphenyl)quinazolin-2-yl]-18-[(E)-prop-1-enyl]-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene?
12-[4-(4-tert-butylphenyl)quinazolin-2-yl]-18-[(E)-prop-1-enyl]-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene has a molecular weight of 623.83 g/mol, XLogP of 12.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-tert-butylphenyl)quinazolin-2-yl]-18-[(E)-prop-1-enyl]-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene is sourced from PubChem (CID 134224624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).