2-cyclohexa-1,3-dien-1-yl-4-(9,9-dimethyl-6'-naphthalen-2-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyrimidine

C54H40N2 — CID 155475702

IUPAC2-cyclohexa-1,3-dien-1-yl-4-(9,9-dimethyl-6'-naphthalen-2-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccc(-c4ccc5ccccc5c4)cc3-c3c(-c4cc(-c5ccccc5)nc(C5=CC=CCC5)n4)cccc32)c2ccccc21
InChIInChI=1S/C54H40N2/c1-53(2)44-23-11-13-25-46(44)54(47-26-14-12-24-45(47)53)43-31-30-40(39-29-28-35-16-9-10-21-38(35)32-39)33-42(43)51-41(22-15-27-48(51)54)50-34-49(36-17-5-3-6-18-36)55-52(56-50)37-19-7-4-8-20-37/h3-7,9-19,21-34H,8,20H2,1-2H3
InChIKeyJWGCFDPOSZRCOR-UHFFFAOYSA-N
MW716.93 g/mol
LogP13.37
Rot. Bonds4

About 2-cyclohexa-1,3-dien-1-yl-4-(9,9-dimethyl-6'-naphthalen-2-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyrimidine

2-cyclohexa-1,3-dien-1-yl-4-(9,9-dimethyl-6'-naphthalen-2-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyrimidine (PubChem CID 155475702) has the molecular formula C54H40N2 and a molecular weight of 716.93 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-4-(9,9-dimethyl-6'-naphthalen-2-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyrimidine.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-4-(9,9-dimethyl-6'-naphthalen-2-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyrimidine
PubChem CID155475702
Molecular FormulaC54H40N2
Molecular Weight716.93 g/mol
Exact Mass716.32
IUPAC Name2-cyclohexa-1,3-dien-1-yl-4-(9,9-dimethyl-6'-naphthalen-2-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccc(-c4ccc5ccccc5c4)cc3-c3c(-c4cc(-c5ccccc5)nc(C5=CC=CCC5)n4)cccc32)c2ccccc21
InChIInChI=1S/C54H40N2/c1-53(2)44-23-11-13-25-46(44)54(47-26-14-12-24-45(47)53)43-31-30-40(39-29-28-35-16-9-10-21-38(35)32-39)33-42(43)51-41(22-15-27-48(51)54)50-34-49(36-17-5-3-6-18-36)55-52(56-50)37-19-7-4-8-20-37/h3-7,9-19,21-34H,8,20H2,1-2H3
InChIKeyJWGCFDPOSZRCOR-UHFFFAOYSA-N
XLogP13.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine
CID 142480360
2-[9,9-dimethyl-6'-(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyridine
CID 153293196
2-[6'-[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyridine
CID 142480512
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine
CID 176793263
4-cyclohepta-1,4,6-trien-1-yl-2-(9,9-dimethyl-6'-phenanthren-3-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyridine
CID 155475816
6-[6'-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2-phenyl-4-(4-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepine
CID 155475766
4-(9,9-dimethyl-6'-triphenylen-2-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-2,6-diphenylpyridine
CID 153293199
4-[6'-(9,9-dimethylfluoren-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyridine
CID 142480534
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[6-(9-methyl-9-phenylfluoren-3-yl)naphthalen-2-yl]-2-phenylpyrimidine
CID 176794648
2,4-dinaphthalen-2-yl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 142356274
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine
CID 176795340
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine
CID 176794885

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-(9,9-dimethyl-6'-naphthalen-2-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyrimidine?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-(9,9-dimethyl-6'-naphthalen-2-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyrimidine (CID 155475702) is 2-cyclohexa-1,3-dien-1-yl-4-(9,9-dimethyl-6'-naphthalen-2-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyrimidine.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-4-(9,9-dimethyl-6'-naphthalen-2-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyrimidine?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-4-(9,9-dimethyl-6'-naphthalen-2-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyrimidine is CC1(C)c2ccccc2C2(c3ccc(-c4ccc5ccccc5c4)cc3-c3c(-c4cc(-c5ccccc5)nc(C5=CC=CCC5)n4)cccc32)c2ccccc21.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-4-(9,9-dimethyl-6'-naphthalen-2-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyrimidine?
The InChIKey is JWGCFDPOSZRCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2/c1-53(2)44-23-11-13-25-46(44)54(47-26-14-12-24-45(47)53)43-31-30-40(39-29-28-35-16-9-10-21-38(35)32-39)33-42(43)51-41(22-15-27-48(51)54)50-34-49(36-17-5-3-6-18-36)55-52(56-50)37-19-7-4-8-20-37/h3-7,9-19,21-34H,8,20H2,1-2H3.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-4-(9,9-dimethyl-6'-naphthalen-2-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyrimidine?
2-cyclohexa-1,3-dien-1-yl-4-(9,9-dimethyl-6'-naphthalen-2-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyrimidine has a molecular weight of 716.93 g/mol, XLogP of 13.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-4-(9,9-dimethyl-6'-naphthalen-2-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyrimidine is sourced from PubChem (CID 155475702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).