4-[9',9'-dimethyl-6-[4-[4-(3-phenylphenyl)cyclohexa-1,5-dien-1-yl]phenyl]spiro[7,8-dihydrofluorene-9,10'-anthracene]-4-yl]-2,6-diphenylpyrimidine

C68H52N2 — CID 155475733

IUPAC4-[9',9'-dimethyl-6-[4-[4-(3-phenylphenyl)cyclohexa-1,5-dien-1-yl]phenyl]spiro[7,8-dihydrofluorene-9,10'-anthracene]-4-yl]-2,6-diphenylpyrimidine
SMILESCC1(C)c2ccccc2C2(C3=C(C=C(c4ccc(C5=CCC(c6cccc(-c7ccccc7)c6)C=C5)cc4)CC3)c3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)c2ccccc21
InChIInChI=1S/C68H52N2/c1-67(2)58-27-12-14-29-60(58)68(61-30-15-13-28-59(61)67)57-41-40-54(49-38-34-47(35-39-49)46-32-36-48(37-33-46)53-25-16-24-52(42-53)45-18-6-3-7-19-45)43-56(57)65-55(26-17-31-62(65)68)64-44-63(50-20-8-4-9-21-50)69-66(70-64)51-22-10-5-11-23-51/h3-36,38-39,42-44,48H,37,40-41H2,1-2H3
InChIKeyIOSNDMQWBHXEOR-UHFFFAOYSA-N
MW897.18 g/mol
LogP16.89
Rot. Bonds7

About 4-[9',9'-dimethyl-6-[4-[4-(3-phenylphenyl)cyclohexa-1,5-dien-1-yl]phenyl]spiro[7,8-dihydrofluorene-9,10'-anthracene]-4-yl]-2,6-diphenylpyrimidine

4-[9',9'-dimethyl-6-[4-[4-(3-phenylphenyl)cyclohexa-1,5-dien-1-yl]phenyl]spiro[7,8-dihydrofluorene-9,10'-anthracene]-4-yl]-2,6-diphenylpyrimidine (PubChem CID 155475733) has the molecular formula C68H52N2 and a molecular weight of 897.18 g/mol. Its IUPAC name is 4-[9',9'-dimethyl-6-[4-[4-(3-phenylphenyl)cyclohexa-1,5-dien-1-yl]phenyl]spiro[7,8-dihydrofluorene-9,10'-anthracene]-4-yl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[9',9'-dimethyl-6-[4-[4-(3-phenylphenyl)cyclohexa-1,5-dien-1-yl]phenyl]spiro[7,8-dihydrofluorene-9,10'-anthracene]-4-yl]-2,6-diphenylpyrimidine
PubChem CID155475733
Molecular FormulaC68H52N2
Molecular Weight897.18 g/mol
Exact Mass896.41
IUPAC Name4-[9',9'-dimethyl-6-[4-[4-(3-phenylphenyl)cyclohexa-1,5-dien-1-yl]phenyl]spiro[7,8-dihydrofluorene-9,10'-anthracene]-4-yl]-2,6-diphenylpyrimidine
SMILESCC1(C)c2ccccc2C2(C3=C(C=C(c4ccc(C5=CCC(c6cccc(-c7ccccc7)c6)C=C5)cc4)CC3)c3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)c2ccccc21
InChIInChI=1S/C68H52N2/c1-67(2)58-27-12-14-29-60(58)68(61-30-15-13-28-59(61)67)57-41-40-54(49-38-34-47(35-39-49)46-32-36-48(37-33-46)53-25-16-24-52(42-53)45-18-6-3-7-19-45)43-56(57)65-55(26-17-31-62(65)68)64-44-63(50-20-8-4-9-21-50)69-66(70-64)51-22-10-5-11-23-51/h3-36,38-39,42-44,48H,37,40-41H2,1-2H3
InChIKeyIOSNDMQWBHXEOR-UHFFFAOYSA-N
XLogP16.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.18
LogP ≤ 516.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[9',9'-dimethyl-6-[4-[4-(3-phenylphenyl)cyclohexa-1,5-dien-1-yl]phenyl]spiro[7,8-dihydrofluorene-9,10'-anthracene]-4-yl]-2,6-diphenylpyrimidine with MolForge

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Related Compounds

2-[9,9-dimethyl-6'-[4-[4-(3-phenylphenyl)phenyl]cyclohexa-2,4-dien-1-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine
CID 155475793
4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-phenyl-6-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidine
CID 166903112
4-[6'-(5,6-dimethyl-4a,5,6,7-tetrahydronaphthalen-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyrimidine
CID 155475727
2-[4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 163902617
2-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 121450705
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
4-(9,9-dimethylfluoren-2-yl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[1,2-dihydrofluorene-9,10'-anthracene]-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163898031
2-[6'-[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyridine
CID 142480512
4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 166995660
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 121450738
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4,6-diphenylpyrimidine;2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4-[3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 158046858

Frequently Asked Questions

What is the IUPAC name of 4-[9',9'-dimethyl-6-[4-[4-(3-phenylphenyl)cyclohexa-1,5-dien-1-yl]phenyl]spiro[7,8-dihydrofluorene-9,10'-anthracene]-4-yl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[9',9'-dimethyl-6-[4-[4-(3-phenylphenyl)cyclohexa-1,5-dien-1-yl]phenyl]spiro[7,8-dihydrofluorene-9,10'-anthracene]-4-yl]-2,6-diphenylpyrimidine (CID 155475733) is 4-[9',9'-dimethyl-6-[4-[4-(3-phenylphenyl)cyclohexa-1,5-dien-1-yl]phenyl]spiro[7,8-dihydrofluorene-9,10'-anthracene]-4-yl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[9',9'-dimethyl-6-[4-[4-(3-phenylphenyl)cyclohexa-1,5-dien-1-yl]phenyl]spiro[7,8-dihydrofluorene-9,10'-anthracene]-4-yl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[9',9'-dimethyl-6-[4-[4-(3-phenylphenyl)cyclohexa-1,5-dien-1-yl]phenyl]spiro[7,8-dihydrofluorene-9,10'-anthracene]-4-yl]-2,6-diphenylpyrimidine is CC1(C)c2ccccc2C2(C3=C(C=C(c4ccc(C5=CCC(c6cccc(-c7ccccc7)c6)C=C5)cc4)CC3)c3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)c2ccccc21.
What is the InChIKey of 4-[9',9'-dimethyl-6-[4-[4-(3-phenylphenyl)cyclohexa-1,5-dien-1-yl]phenyl]spiro[7,8-dihydrofluorene-9,10'-anthracene]-4-yl]-2,6-diphenylpyrimidine?
The InChIKey is IOSNDMQWBHXEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H52N2/c1-67(2)58-27-12-14-29-60(58)68(61-30-15-13-28-59(61)67)57-41-40-54(49-38-34-47(35-39-49)46-32-36-48(37-33-46)53-25-16-24-52(42-53)45-18-6-3-7-19-45)43-56(57)65-55(26-17-31-62(65)68)64-44-63(50-20-8-4-9-21-50)69-66(70-64)51-22-10-5-11-23-51/h3-36,38-39,42-44,48H,37,40-41H2,1-2H3.
What are the key properties of 4-[9',9'-dimethyl-6-[4-[4-(3-phenylphenyl)cyclohexa-1,5-dien-1-yl]phenyl]spiro[7,8-dihydrofluorene-9,10'-anthracene]-4-yl]-2,6-diphenylpyrimidine?
4-[9',9'-dimethyl-6-[4-[4-(3-phenylphenyl)cyclohexa-1,5-dien-1-yl]phenyl]spiro[7,8-dihydrofluorene-9,10'-anthracene]-4-yl]-2,6-diphenylpyrimidine has a molecular weight of 897.18 g/mol, XLogP of 16.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9',9'-dimethyl-6-[4-[4-(3-phenylphenyl)cyclohexa-1,5-dien-1-yl]phenyl]spiro[7,8-dihydrofluorene-9,10'-anthracene]-4-yl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 155475733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).