2-[4-(11,11-diphenylbenzo[h]fluoren-1-yl)naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine

C60H39N3 — CID 168777997

IUPAC2-[4-(11,11-diphenylbenzo[h]fluoren-1-yl)naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccnc4)c3)nc(-c3ccc(-c4cccc5c4C(c4ccccc4)(c4ccccc4)c4cc6ccccc6cc4-5)c4ccccc34)n2)cc1
InChIInChI=1S/C60H39N3/c1-4-17-40(18-5-1)56-38-57(44-22-14-21-41(35-44)45-23-16-34-61-39-45)63-59(62-56)53-33-32-50(48-28-12-13-29-49(48)53)51-30-15-31-52-54-36-42-19-10-11-20-43(42)37-55(54)60(58(51)52,46-24-6-2-7-25-46)47-26-8-3-9-27-47/h1-39H
InChIKeySDVDBRPZLCVQBS-UHFFFAOYSA-N
MW801.99 g/mol
LogP14.88
Rot. Bonds7

About 2-[4-(11,11-diphenylbenzo[h]fluoren-1-yl)naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine

2-[4-(11,11-diphenylbenzo[h]fluoren-1-yl)naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 168777997) has the molecular formula C60H39N3 and a molecular weight of 801.99 g/mol. Its IUPAC name is 2-[4-(11,11-diphenylbenzo[h]fluoren-1-yl)naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(11,11-diphenylbenzo[h]fluoren-1-yl)naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
PubChem CID168777997
Molecular FormulaC60H39N3
Molecular Weight801.99 g/mol
Exact Mass801.31
IUPAC Name2-[4-(11,11-diphenylbenzo[h]fluoren-1-yl)naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccnc4)c3)nc(-c3ccc(-c4cccc5c4C(c4ccccc4)(c4ccccc4)c4cc6ccccc6cc4-5)c4ccccc34)n2)cc1
InChIInChI=1S/C60H39N3/c1-4-17-40(18-5-1)56-38-57(44-22-14-21-41(35-44)45-23-16-34-61-39-45)63-59(62-56)53-33-32-50(48-28-12-13-29-49(48)53)51-30-15-31-52-54-36-42-19-10-11-20-43(42)37-55(54)60(58(51)52,46-24-6-2-7-25-46)47-26-8-3-9-27-47/h1-39H
InChIKeySDVDBRPZLCVQBS-UHFFFAOYSA-N
XLogP14.88
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.99
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 168776834
2-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 168776930
2-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 168777160
4-(9,9-diphenylfluoren-2-yl)-2-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146631917
2-[4-(11,11-diphenylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-4-phenyl-6-(3-phenylphenyl)pyrimidine
CID 168777347
4-[4-[3-(9,9-diphenylfluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 168779325
2-[4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 168779041
2-[4-[4-(11,11-diphenylbenzo[a]fluoren-10-yl)naphthalen-1-yl]naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168776653
2-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 168777133
2-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]-4-(3-naphthalen-2-ylphenyl)-6-phenylpyrimidine
CID 168778076
4-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 168777321
2,4-bis(3-phenylphenyl)-6-spiro[benzo[b]fluorene-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine;2,4-bis(3-pyridin-3-ylphenyl)-6-spiro[benzo[b]fluorene-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine;2,4-diphenyl-6-spiro[benzo[b]fluorene-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
CID 157053825

Frequently Asked Questions

What is the IUPAC name of 2-[4-(11,11-diphenylbenzo[h]fluoren-1-yl)naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 2-[4-(11,11-diphenylbenzo[h]fluoren-1-yl)naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (CID 168777997) is 2-[4-(11,11-diphenylbenzo[h]fluoren-1-yl)naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2-[4-(11,11-diphenylbenzo[h]fluoren-1-yl)naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 2-[4-(11,11-diphenylbenzo[h]fluoren-1-yl)naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3cccc(-c4cccnc4)c3)nc(-c3ccc(-c4cccc5c4C(c4ccccc4)(c4ccccc4)c4cc6ccccc6cc4-5)c4ccccc34)n2)cc1.
What is the InChIKey of 2-[4-(11,11-diphenylbenzo[h]fluoren-1-yl)naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is SDVDBRPZLCVQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N3/c1-4-17-40(18-5-1)56-38-57(44-22-14-21-41(35-44)45-23-16-34-61-39-45)63-59(62-56)53-33-32-50(48-28-12-13-29-49(48)53)51-30-15-31-52-54-36-42-19-10-11-20-43(42)37-55(54)60(58(51)52,46-24-6-2-7-25-46)47-26-8-3-9-27-47/h1-39H.
What are the key properties of 2-[4-(11,11-diphenylbenzo[h]fluoren-1-yl)naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
2-[4-(11,11-diphenylbenzo[h]fluoren-1-yl)naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 801.99 g/mol, XLogP of 14.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(11,11-diphenylbenzo[h]fluoren-1-yl)naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 168777997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).