2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[2,3-h]quinazoline

C48H27N3S — CID 129298939

IUPAC2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[2,3-h]quinazoline
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6c6ccccc6c5c5ccccc5c43)nc3c2ccc2sc4ccccc4c23)cc1
InChIInChI=1S/C48H27N3S/c1-2-14-28(15-3-1)45-37-26-27-40-42(36-23-11-13-25-39(36)52-40)46(37)50-48(49-45)51-38-24-12-10-22-35(38)44-43-32-19-7-5-17-30(32)29-16-4-6-18-31(29)41(43)33-20-8-9-21-34(33)47(44)51/h1-27H
InChIKeyIYXUMGUWRMVNSZ-UHFFFAOYSA-N
MW677.83 g/mol
LogP13.37
Rot. Bonds2

About 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[2,3-h]quinazoline

2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[2,3-h]quinazoline (PubChem CID 129298939) has the molecular formula C48H27N3S and a molecular weight of 677.83 g/mol. Its IUPAC name is 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[2,3-h]quinazoline.

Molecular Properties

Compound Name2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[2,3-h]quinazoline
PubChem CID129298939
Molecular FormulaC48H27N3S
Molecular Weight677.83 g/mol
Exact Mass677.19
IUPAC Name2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[2,3-h]quinazoline
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6c6ccccc6c5c5ccccc5c43)nc3c2ccc2sc4ccccc4c23)cc1
InChIInChI=1S/C48H27N3S/c1-2-14-28(15-3-1)45-37-26-27-40-42(36-23-11-13-25-39(36)52-40)46(37)50-48(49-45)51-38-24-12-10-22-35(38)44-43-32-19-7-5-17-30(32)29-16-4-6-18-31(29)41(43)33-20-8-9-21-34(33)47(44)51/h1-27H
InChIKeyIYXUMGUWRMVNSZ-UHFFFAOYSA-N
XLogP13.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.83
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[2,3-h]quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 89712268
CID 89712268
CID 45276789
CID 45276789
CID 117880961
CID 117880961
CID 129086530
CID 129086530
CID 129087636
CID 129087636
CID 129092540
CID 129092540
CID 129092583
CID 129092583
CID 129092654
CID 129092654
CID 129092660
CID 129092660
CID 129122778
CID 129122778
CID 129122784
CID 129122784
CID 129122856
CID 129122856

Frequently Asked Questions

What is the IUPAC name of 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[2,3-h]quinazoline?
The IUPAC name of 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[2,3-h]quinazoline (CID 129298939) is 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[2,3-h]quinazoline.
What is the SMILES notation for 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[2,3-h]quinazoline?
The canonical SMILES for 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[2,3-h]quinazoline is c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6c6ccccc6c5c5ccccc5c43)nc3c2ccc2sc4ccccc4c23)cc1.
What is the InChIKey of 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[2,3-h]quinazoline?
The InChIKey is IYXUMGUWRMVNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3S/c1-2-14-28(15-3-1)45-37-26-27-40-42(36-23-11-13-25-39(36)52-40)46(37)50-48(49-45)51-38-24-12-10-22-35(38)44-43-32-19-7-5-17-30(32)29-16-4-6-18-31(29)41(43)33-20-8-9-21-34(33)47(44)51/h1-27H.
What are the key properties of 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[2,3-h]quinazoline?
2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[2,3-h]quinazoline has a molecular weight of 677.83 g/mol, XLogP of 13.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[2,3-h]quinazoline is sourced from PubChem (CID 129298939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).