9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-ditert-butyl-N,N-bis(4-methylphenyl)fluoren-4-amine

C51H51N — CID 146208274

IUPAC9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-ditert-butyl-N,N-bis(4-methylphenyl)fluoren-4-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(C(C)(C)C)cc3c2-c2ccc(C(C)(C)C)cc2C3(c2ccc3c(c2)CC3)c2ccc3c(c2)CC3)cc1
InChIInChI=1S/C51H51N/c1-32-9-22-42(23-10-32)52(43-24-11-33(2)12-25-43)47-31-41(50(6,7)8)30-46-48(47)44-26-21-38(49(3,4)5)29-45(44)51(46,39-19-17-34-13-15-36(34)27-39)40-20-18-35-14-16-37(35)28-40/h9-12,17-31H,13-16H2,1-8H3
InChIKeyCQHMLQSHZXKXRN-UHFFFAOYSA-N
MW677.98 g/mol
LogP12.93
Rot. Bonds5

About 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-ditert-butyl-N,N-bis(4-methylphenyl)fluoren-4-amine

9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-ditert-butyl-N,N-bis(4-methylphenyl)fluoren-4-amine (PubChem CID 146208274) has the molecular formula C51H51N and a molecular weight of 677.98 g/mol. Its IUPAC name is 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-ditert-butyl-N,N-bis(4-methylphenyl)fluoren-4-amine.

Molecular Properties

Compound Name9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-ditert-butyl-N,N-bis(4-methylphenyl)fluoren-4-amine
PubChem CID146208274
Molecular FormulaC51H51N
Molecular Weight677.98 g/mol
Exact Mass677.40
IUPAC Name9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-ditert-butyl-N,N-bis(4-methylphenyl)fluoren-4-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(C(C)(C)C)cc3c2-c2ccc(C(C)(C)C)cc2C3(c2ccc3c(c2)CC3)c2ccc3c(c2)CC3)cc1
InChIInChI=1S/C51H51N/c1-32-9-22-42(23-10-32)52(43-24-11-33(2)12-25-43)47-31-41(50(6,7)8)30-46-48(47)44-26-21-38(49(3,4)5)29-45(44)51(46,39-19-17-34-13-15-36(34)27-39)40-20-18-35-14-16-37(35)28-40/h9-12,17-31H,13-16H2,1-8H3
InChIKeyCQHMLQSHZXKXRN-UHFFFAOYSA-N
XLogP12.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.98
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-ditert-butyl-N,N-bis(4-methylphenyl)fluoren-4-amine with MolForge

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Related Compounds

9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N,2-N,7-N,7-N-tetrakis(4-methylphenyl)fluorene-2,7-diamine
CID 70848334
N-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-4-yl]-2',7'-ditert-butyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 134415484
2,7-ditert-butyl-9-(3-tert-butylphenyl)-9-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)fluoren-4-amine
CID 177067762
2,7-ditert-butyl-9-(4-ethenylphenyl)-9-hexyl-N,N-bis(4-methylphenyl)fluoren-4-amine
CID 146208407
1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-4-N-(4-tert-butylphenyl)-1-N-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]benzene-1,4-diamine
CID 59480532
1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-4-N-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]benzene-1,4-diamine
CID 59480578
9-(4-tert-butylphenyl)-2,7-dimethyl-9-(4-methylphenyl)fluorene
CID 58371098
2',7'-ditert-butyl-N,N-bis(4-dibenzofuran-4-ylphenyl)-9,9'-spirobi[fluorene]-4'-amine
CID 170535488
7,7-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-N,9-N-diphenyl-5-N,9-N-bis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine;7,7-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-N,5-N,9-N,9-N-tetraphenylfluoreno[4,3-b][1]benzofuran-5,9-diamine;3-tert-butyl-7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine;5-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-7,7-diphenyl-5-N,9-N,9-N-tris(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine;7,7-dimethyl-5-N,9-N-diphenyl-5-N,9-N-bis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine;7,7-dimethyl-5-N,5-N,9-N,9-N-tetraphenylfluoreno[4,3-b][1]benzofuran-5,9-diamine;5-N,5-N,9-N,9-N,7,7-hexakis-phenylfluoreno[4,3-b][1]benzofuran-5,9-diamine;5-N,9-N,7,7-tetraphenyl-5-N,9-N-bis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine
CID 159375722
4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-N-[4-[N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-(4-methyl-N-(4-methylphenyl)anilino)anilino]phenyl]-1-N,1-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 144971641
4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
CID 158470830
2,7-ditert-butyl-9-(4-dibenzofuran-4-ylphenyl)-N,N-bis(9,9-dimethylfluoren-2-yl)-9-phenylfluoren-4-amine
CID 154955026

Frequently Asked Questions

What is the IUPAC name of 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-ditert-butyl-N,N-bis(4-methylphenyl)fluoren-4-amine?
The IUPAC name of 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-ditert-butyl-N,N-bis(4-methylphenyl)fluoren-4-amine (CID 146208274) is 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-ditert-butyl-N,N-bis(4-methylphenyl)fluoren-4-amine.
What is the SMILES notation for 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-ditert-butyl-N,N-bis(4-methylphenyl)fluoren-4-amine?
The canonical SMILES for 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-ditert-butyl-N,N-bis(4-methylphenyl)fluoren-4-amine is Cc1ccc(N(c2ccc(C)cc2)c2cc(C(C)(C)C)cc3c2-c2ccc(C(C)(C)C)cc2C3(c2ccc3c(c2)CC3)c2ccc3c(c2)CC3)cc1.
What is the InChIKey of 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-ditert-butyl-N,N-bis(4-methylphenyl)fluoren-4-amine?
The InChIKey is CQHMLQSHZXKXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51N/c1-32-9-22-42(23-10-32)52(43-24-11-33(2)12-25-43)47-31-41(50(6,7)8)30-46-48(47)44-26-21-38(49(3,4)5)29-45(44)51(46,39-19-17-34-13-15-36(34)27-39)40-20-18-35-14-16-37(35)28-40/h9-12,17-31H,13-16H2,1-8H3.
What are the key properties of 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-ditert-butyl-N,N-bis(4-methylphenyl)fluoren-4-amine?
9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-ditert-butyl-N,N-bis(4-methylphenyl)fluoren-4-amine has a molecular weight of 677.98 g/mol, XLogP of 12.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-ditert-butyl-N,N-bis(4-methylphenyl)fluoren-4-amine is sourced from PubChem (CID 146208274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).