4-naphthalen-1-yl-2-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine

C46H28N2S — CID 170722225

IUPAC4-naphthalen-1-yl-2-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(C23c4ccccc4C(c4nc(-c5cccc6ccccc56)c5c(n4)sc4ccccc45)(c4ccccc42)c2ccccc23)cc1
InChIInChI=1S/C46H28N2S/c1-2-17-30(18-3-1)45-34-22-7-10-25-37(34)46(38-26-11-8-23-35(38)45,39-27-12-9-24-36(39)45)44-47-42(32-21-14-16-29-15-4-5-19-31(29)32)41-33-20-6-13-28-40(33)49-43(41)48-44/h1-28H
InChIKeySOXDQEQCRJSOKB-UHFFFAOYSA-N
MW640.81 g/mol
LogP11.06
Rot. Bonds3

About 4-naphthalen-1-yl-2-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine

4-naphthalen-1-yl-2-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 170722225) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is 4-naphthalen-1-yl-2-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-naphthalen-1-yl-2-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID170722225
Molecular FormulaC46H28N2S
Molecular Weight640.81 g/mol
Exact Mass640.20
IUPAC Name4-naphthalen-1-yl-2-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(C23c4ccccc4C(c4nc(-c5cccc6ccccc56)c5c(n4)sc4ccccc45)(c4ccccc42)c2ccccc23)cc1
InChIInChI=1S/C46H28N2S/c1-2-17-30(18-3-1)45-34-22-7-10-25-37(34)46(38-26-11-8-23-35(38)45,39-27-12-9-24-36(39)45)44-47-42(32-21-14-16-29-15-4-5-19-31(29)32)41-33-20-6-13-28-40(33)49-43(41)48-44/h1-28H
InChIKeySOXDQEQCRJSOKB-UHFFFAOYSA-N
XLogP11.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-naphthalen-1-yl-2-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

11-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]quinoline
CID 138661461
2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146392122
2-dibenzothiophen-4-yl-4-phenyl-6-(9-phenylfluoren-9-yl)-1,3,5-triazine
CID 164821282
3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146391949
N-(9,9-diphenylfluoren-4-yl)-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
CID 172545021
2-naphthalen-1-yl-4-(8-phenyldibenzothiophen-1-yl)-6-[3-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine
CID 174361294
2-dibenzothiophen-1-yl-N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline
CID 167326123
N-(9,9-diphenylfluoren-4-yl)-N-[4-[4-[4-(4-naphthalen-1-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophen-1-amine
CID 172544772
N-(3-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-9,9-diphenylfluoren-4-amine
CID 168767241
2-(3-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-3-yl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 166024913
N-(3-dibenzothiophen-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)-9,9-diphenylfluoren-2-amine
CID 168767225
2-dibenzothiophen-3-yl-4-phenyl-6-(9-phenylfluoren-9-yl)-1,3,5-triazine
CID 164821280

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-yl-2-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-naphthalen-1-yl-2-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine (CID 170722225) is 4-naphthalen-1-yl-2-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-naphthalen-1-yl-2-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-naphthalen-1-yl-2-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(C23c4ccccc4C(c4nc(-c5cccc6ccccc56)c5c(n4)sc4ccccc45)(c4ccccc42)c2ccccc23)cc1.
What is the InChIKey of 4-naphthalen-1-yl-2-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is SOXDQEQCRJSOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-2-17-30(18-3-1)45-34-22-7-10-25-37(34)46(38-26-11-8-23-35(38)45,39-27-12-9-24-36(39)45)44-47-42(32-21-14-16-29-15-4-5-19-31(29)32)41-33-20-6-13-28-40(33)49-43(41)48-44/h1-28H.
What are the key properties of 4-naphthalen-1-yl-2-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine?
4-naphthalen-1-yl-2-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 640.81 g/mol, XLogP of 11.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-2-(8-phenyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 170722225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).