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

C42H24N2S — CID 139338106

IUPAC4-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
SMILESc1ccc(-c2nc(-c3cc4c5ccccc5c5ccccc5c4c4sc5ccccc5c34)nc3c2ccc2ccccc23)cc1
InChIInChI=1S/C42H24N2S/c1-2-13-26(14-3-1)39-33-23-22-25-12-4-5-15-27(25)40(33)44-42(43-39)35-24-34-30-18-7-6-16-28(30)29-17-8-9-19-31(29)37(34)41-38(35)32-20-10-11-21-36(32)45-41/h1-24H
InChIKeyGBXXGKRLJXAQNK-UHFFFAOYSA-N
MW588.74 g/mol
LogP11.94
Rot. Bonds2

About 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

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 (PubChem CID 139338106) has the molecular formula C42H24N2S and a molecular weight of 588.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID139338106
Molecular FormulaC42H24N2S
Molecular Weight588.74 g/mol
Exact Mass588.17
IUPAC Name4-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
SMILESc1ccc(-c2nc(-c3cc4c5ccccc5c5ccccc5c4c4sc5ccccc5c34)nc3c2ccc2ccccc23)cc1
InChIInChI=1S/C42H24N2S/c1-2-13-26(14-3-1)39-33-23-22-25-12-4-5-15-27(25)40(33)44-42(43-39)35-24-34-30-18-7-6-16-28(30)29-17-8-9-19-31(29)37(34)41-38(35)32-20-10-11-21-36(32)45-41/h1-24H
InChIKeyGBXXGKRLJXAQNK-UHFFFAOYSA-N
XLogP11.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 511.94
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-(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 with MolForge

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Related Compounds

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
4-phenyl-2-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)benzo[h]quinazoline
CID 147629543
13-(4-phenylbenzo[h]quinazolin-2-yl)-[1]benzothiolo[3,2-c]phenanthridine
CID 126701910
2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenylbenzo[h]quinazoline
CID 155473733
20-(4-phenylbenzo[h]quinazolin-2-yl)-9-thia-21-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 126701941
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 159503316
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
11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 162703615
11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 147047042
24-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-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 130452700
11-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 162703416

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3cc4c5ccccc5c5ccccc5c4c4sc5ccccc5c34)nc3c2ccc2ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is GBXXGKRLJXAQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2S/c1-2-13-26(14-3-1)39-33-23-22-25-12-4-5-15-27(25)40(33)44-42(43-39)35-24-34-30-18-7-6-16-28(30)29-17-8-9-19-31(29)37(34)41-38(35)32-20-10-11-21-36(32)45-41/h1-24H.
What are the key properties of 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?
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 has a molecular weight of 588.74 g/mol, XLogP of 11.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139338106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).