4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline

C38H22N2S — CID 154595766

IUPAC4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline
SMILESc1ccc(-c2nc(-c3cc4c5ccccc5c5c6ccccc6sc5c4c4ccccc34)nc3ccccc23)cc1
InChIInChI=1S/C38H22N2S/c1-2-12-23(13-3-1)36-28-18-8-10-20-32(28)39-38(40-36)31-22-30-24-14-4-6-16-26(24)34-29-19-9-11-21-33(29)41-37(34)35(30)27-17-7-5-15-25(27)31/h1-22H
InChIKeyXKGSRHZIOZAPKU-UHFFFAOYSA-N
MW538.68 g/mol
LogP10.79
Rot. Bonds2

About 4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline

4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline (PubChem CID 154595766) has the molecular formula C38H22N2S and a molecular weight of 538.68 g/mol. Its IUPAC name is 4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline.

Molecular Properties

Compound Name4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline
PubChem CID154595766
Molecular FormulaC38H22N2S
Molecular Weight538.68 g/mol
Exact Mass538.15
IUPAC Name4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline
SMILESc1ccc(-c2nc(-c3cc4c5ccccc5c5c6ccccc6sc5c4c4ccccc34)nc3ccccc23)cc1
InChIInChI=1S/C38H22N2S/c1-2-12-23(13-3-1)36-28-18-8-10-20-32(28)39-38(40-36)31-22-30-24-14-4-6-16-26(24)34-29-19-9-11-21-33(29)41-37(34)35(30)27-17-7-5-15-25(27)31/h1-22H
InChIKeyXKGSRHZIOZAPKU-UHFFFAOYSA-N
XLogP10.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline with MolForge

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Related Compounds

4-phenyl-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)benzo[h]quinazoline
CID 139338106
14-phenyl-11-(2-phenylquinazolin-4-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513271
14-[3-(4-phenylquinazolin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123859
4-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]dibenzothiophen-4-yl]quinazoline
CID 155328859
4-phenyl-2-[3-phenyl-5-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)phenyl]quinazoline
CID 139338061
4,6-diphenyl-2-[3-(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)phenyl]pyrimidine
CID 139337923
2,4-diphenyl-6-[3-phenyl-5-(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)phenyl]-1,3,5-triazine
CID 139338000
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline
CID 163677058
6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458
2-(4-naphtho[2,1-b][1]benzothiol-2-ylnaphthalen-1-yl)-4-phenylquinazoline
CID 155474193
6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086221
N,4-diphenyl-N-[4-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-1-yl]phenyl]aniline
CID 170253269

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline?
The IUPAC name of 4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline (CID 154595766) is 4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline.
What is the SMILES notation for 4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline?
The canonical SMILES for 4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline is c1ccc(-c2nc(-c3cc4c5ccccc5c5c6ccccc6sc5c4c4ccccc34)nc3ccccc23)cc1.
What is the InChIKey of 4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline?
The InChIKey is XKGSRHZIOZAPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2S/c1-2-12-23(13-3-1)36-28-18-8-10-20-32(28)39-38(40-36)31-22-30-24-14-4-6-16-26(24)34-29-19-9-11-21-33(29)41-37(34)35(30)27-17-7-5-15-25(27)31/h1-22H.
What are the key properties of 4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline?
4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline has a molecular weight of 538.68 g/mol, XLogP of 10.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline is sourced from PubChem (CID 154595766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).