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

C40H22N2OS — CID 171051388

IUPAC4-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
SMILESc1ccc(-c2ccc3c(c2)c2c(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)ccc4oc5cccc3c5c42)cc1
InChIInChI=1S/C40H22N2OS/c1-3-10-23(11-4-1)25-18-19-26-27-15-9-16-31-35(27)36-32(43-31)21-20-29(34(36)30(26)22-25)40-41-37(24-12-5-2-6-13-24)39-38(42-40)28-14-7-8-17-33(28)44-39/h1-22H
InChIKeySTUKMSDJSPIWFQ-UHFFFAOYSA-N
MW578.70 g/mol
LogP11.49
Rot. Bonds3

About 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

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 (PubChem CID 171051388) has the molecular formula C40H22N2OS and a molecular weight of 578.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID171051388
Molecular FormulaC40H22N2OS
Molecular Weight578.70 g/mol
Exact Mass578.15
IUPAC Name4-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
SMILESc1ccc(-c2ccc3c(c2)c2c(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)ccc4oc5cccc3c5c42)cc1
InChIInChI=1S/C40H22N2OS/c1-3-10-23(11-4-1)25-18-19-26-27-15-9-16-31-35(27)36-32(43-31)21-20-29(34(36)30(26)22-25)40-41-37(24-12-5-2-6-13-24)39-38(42-40)28-14-7-8-17-33(28)44-39/h1-22H
InChIKeySTUKMSDJSPIWFQ-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-(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 with MolForge

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Related Compounds

4-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177129873
4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091347
2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129863
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091598
2-phenyl-4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 148816222
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091795
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 149218724
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 155050032
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
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978573
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142519706

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc3c(c2)c2c(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)ccc4oc5cccc3c5c42)cc1.
What is the InChIKey of 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?
The InChIKey is STUKMSDJSPIWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2OS/c1-3-10-23(11-4-1)25-18-19-26-27-15-9-16-31-35(27)36-32(43-31)21-20-29(34(36)30(26)22-25)40-41-37(24-12-5-2-6-13-24)39-38(42-40)28-14-7-8-17-33(28)44-39/h1-22H.
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 171051388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).