4-phenyl-2-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine

C40H22N2OS — CID 164569350

IUPAC4-phenyl-2-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc3oc4cc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)cc5c6ccccc6c(c2)c3c45)cc1
InChIInChI=1S/C40H22N2OS/c1-3-11-23(12-4-1)25-19-30-27-15-7-8-16-28(27)31-20-26(22-33-36(31)35(30)32(21-25)43-33)40-41-37(24-13-5-2-6-14-24)39-38(42-40)29-17-9-10-18-34(29)44-39/h1-22H
InChIKeyKTPGOVATYBPBME-UHFFFAOYSA-N
MW578.70 g/mol
LogP11.49
Rot. Bonds3

About 4-phenyl-2-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-phenyl-2-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 164569350) has the molecular formula C40H22N2OS and a molecular weight of 578.70 g/mol. Its IUPAC name is 4-phenyl-2-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID164569350
Molecular FormulaC40H22N2OS
Molecular Weight578.70 g/mol
Exact Mass578.15
IUPAC Name4-phenyl-2-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc3oc4cc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)cc5c6ccccc6c(c2)c3c45)cc1
InChIInChI=1S/C40H22N2OS/c1-3-11-23(12-4-1)25-19-30-27-15-7-8-16-28(27)31-20-26(22-33-36(31)35(30)32(21-25)43-33)40-41-37(24-13-5-2-6-14-24)39-38(42-40)29-17-9-10-18-34(29)44-39/h1-22H
InChIKeyKTPGOVATYBPBME-UHFFFAOYSA-N
XLogP11.49
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-phenyl-2-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

4-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 155050497
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine
CID 154938637
4-phenyl-2-(8-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 171051388
4-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 171051220
2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048407
2-(3-phenylphenyl)-4-[3-[3-[3-phenyl-5-[3-[4-[3-[3-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-5-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163725705
4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229346
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229400
4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091347
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-phenyl-2-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 164569350) is 4-phenyl-2-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cc3oc4cc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)cc5c6ccccc6c(c2)c3c45)cc1.
What is the InChIKey of 4-phenyl-2-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is KTPGOVATYBPBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2OS/c1-3-11-23(12-4-1)25-19-30-27-15-7-8-16-28(27)31-20-26(22-33-36(31)35(30)32(21-25)43-33)40-41-37(24-13-5-2-6-14-24)39-38(42-40)29-17-9-10-18-34(29)44-39/h1-22H.
What are the key properties of 4-phenyl-2-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-phenyl-2-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 578.70 g/mol, XLogP of 11.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 164569350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).