2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzofuran-1-yl]-1,6-dihydropyrimidine

C38H22N2O2S — CID 167132433

IUPAC2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzofuran-1-yl]-1,6-dihydropyrimidine
SMILESC1=CN=C(c2ccc(-c3cc4c5ccccc5oc4c4c3sc3ccccc34)c3oc4cc5ccccc5cc4c23)NC1
InChIInChI=1S/C38H22N2O2S/c1-2-9-22-19-31-29(18-21(22)8-1)33-26(38-39-16-7-17-40-38)15-14-24(35(33)42-31)28-20-27-23-10-3-5-12-30(23)41-36(27)34-25-11-4-6-13-32(25)43-37(28)34/h1-16,18-20H,17H2,(H,39,40)
InChIKeyAXUCFWFYKPDYSV-UHFFFAOYSA-N
MW570.67 g/mol
LogP10.54
Rot. Bonds2

About 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzofuran-1-yl]-1,6-dihydropyrimidine

2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzofuran-1-yl]-1,6-dihydropyrimidine (PubChem CID 167132433) has the molecular formula C38H22N2O2S and a molecular weight of 570.67 g/mol. Its IUPAC name is 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzofuran-1-yl]-1,6-dihydropyrimidine.

Molecular Properties

Compound Name2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzofuran-1-yl]-1,6-dihydropyrimidine
PubChem CID167132433
Molecular FormulaC38H22N2O2S
Molecular Weight570.67 g/mol
Exact Mass570.14
IUPAC Name2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzofuran-1-yl]-1,6-dihydropyrimidine
SMILESC1=CN=C(c2ccc(-c3cc4c5ccccc5oc4c4c3sc3ccccc34)c3oc4cc5ccccc5cc4c23)NC1
InChIInChI=1S/C38H22N2O2S/c1-2-9-22-19-31-29(18-21(22)8-1)33-26(38-39-16-7-17-40-38)15-14-24(35(33)42-31)28-20-27-23-10-3-5-12-30(23)41-36(27)34-25-11-4-6-13-32(25)43-37(28)34/h1-16,18-20H,17H2,(H,39,40)
InChIKeyAXUCFWFYKPDYSV-UHFFFAOYSA-N
XLogP10.54
TPSA50.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzofuran-1-yl]-1,6-dihydropyrimidine with MolForge

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Related Compounds

4-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]naphtho[2,3-b][1]benzofuran-1-yl]pyridine
CID 167132428
2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 167132528
2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]quinoline
CID 167132430
2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]-4-phenyl-1,8a-dihydroquinazoline
CID 167132438
2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 170342012
11-(10-phenylanthracen-9-yl)-24-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene
CID 130190402
12-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene
CID 130190482
2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-7-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)fluoren-9-one
CID 167132701
2-(3,5-diphenylphenyl)-4-naphthalen-1-yl-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)pyridine
CID 167132645
4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline
CID 167132675
2-[4-(4-dibenzothiophen-4-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166974662
4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 166975746

Frequently Asked Questions

What is the IUPAC name of 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzofuran-1-yl]-1,6-dihydropyrimidine?
The IUPAC name of 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzofuran-1-yl]-1,6-dihydropyrimidine (CID 167132433) is 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzofuran-1-yl]-1,6-dihydropyrimidine.
What is the SMILES notation for 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzofuran-1-yl]-1,6-dihydropyrimidine?
The canonical SMILES for 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzofuran-1-yl]-1,6-dihydropyrimidine is C1=CN=C(c2ccc(-c3cc4c5ccccc5oc4c4c3sc3ccccc34)c3oc4cc5ccccc5cc4c23)NC1.
What is the InChIKey of 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzofuran-1-yl]-1,6-dihydropyrimidine?
The InChIKey is AXUCFWFYKPDYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2O2S/c1-2-9-22-19-31-29(18-21(22)8-1)33-26(38-39-16-7-17-40-38)15-14-24(35(33)42-31)28-20-27-23-10-3-5-12-30(23)41-36(27)34-25-11-4-6-13-32(25)43-37(28)34/h1-16,18-20H,17H2,(H,39,40).
What are the key properties of 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzofuran-1-yl]-1,6-dihydropyrimidine?
2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzofuran-1-yl]-1,6-dihydropyrimidine has a molecular weight of 570.67 g/mol, XLogP of 10.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzofuran-1-yl]-1,6-dihydropyrimidine is sourced from PubChem (CID 167132433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).