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

C50H30N2S — CID 139338061

IUPAC4-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
SMILESc1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3c3ccc5c6ccccc6sc5c34)cc(-c3nc(-c4ccccc4)c4ccccc4n3)c2)cc1
InChIInChI=1S/C50H30N2S/c1-3-13-31(14-4-1)34-27-35(29-36(28-34)50-51-45-21-11-9-20-43(45)48(52-50)32-15-5-2-6-16-32)33-23-24-41-44(30-33)38-18-8-7-17-37(38)40-25-26-42-39-19-10-12-22-46(39)53-49(42)47(40)41/h1-30H
InChIKeyPNXNGYXJHYIIFP-UHFFFAOYSA-N
MW690.87 g/mol
LogP14.13
Rot. Bonds4

About 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

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 (PubChem CID 139338061) has the molecular formula C50H30N2S and a molecular weight of 690.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID139338061
Molecular FormulaC50H30N2S
Molecular Weight690.87 g/mol
Exact Mass690.21
IUPAC Name4-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
SMILESc1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3c3ccc5c6ccccc6sc5c34)cc(-c3nc(-c4ccccc4)c4ccccc4n3)c2)cc1
InChIInChI=1S/C50H30N2S/c1-3-13-31(14-4-1)34-27-35(29-36(28-34)50-51-45-21-11-9-20-43(45)48(52-50)32-15-5-2-6-16-32)33-23-24-41-44(30-33)38-18-8-7-17-37(38)40-25-26-42-39-19-10-12-22-46(39)53-49(42)47(40)41/h1-30H
InChIKeyPNXNGYXJHYIIFP-UHFFFAOYSA-N
XLogP14.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.87
LogP ≤ 514.13
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-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 with MolForge

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Related Compounds

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
14-[4-[4,6-bis(3-phenylphenyl)pyrimidin-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 129123339
14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-5-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 129123862
4-phenyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline
CID 147261870
14-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]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 129123355
6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086221
14-[3-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]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 129123822
5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
CID 147541455
14-[4-[7-(9-phenyl-1,10-phenanthrolin-2-yl)triphenylen-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 146230937
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
2-phenyl-4-(2-phenylphenyl)-6-[3-(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]-1,3,5-triazine
CID 139337927
2-(3,5-diphenylphenyl)-4-phenylquinazoline
CID 155283512

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3c3ccc5c6ccccc6sc5c34)cc(-c3nc(-c4ccccc4)c4ccccc4n3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is PNXNGYXJHYIIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2S/c1-3-13-31(14-4-1)34-27-35(29-36(28-34)50-51-45-21-11-9-20-43(45)48(52-50)32-15-5-2-6-16-32)33-23-24-41-44(30-33)38-18-8-7-17-37(38)40-25-26-42-39-19-10-12-22-46(39)53-49(42)47(40)41/h1-30H.
What are the key properties of 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?
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 has a molecular weight of 690.87 g/mol, XLogP of 14.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139338061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).