9,9-dimethyl-N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)fluoren-3-amine

C50H38N2O — CID 170424699

IUPAC9,9-dimethyl-N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)fluoren-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccc5ccc6c(c5c4)NC(c4ccccc4)O6)cc3)c3ccccc3-c3ccccc3)ccc21
InChIInChI=1S/C50H38N2O/c1-50(2)44-19-11-9-18-41(44)43-32-39(28-29-45(43)50)52(46-20-12-10-17-40(46)34-13-5-3-6-14-34)38-26-23-33(24-27-38)37-22-21-35-25-30-47-48(42(35)31-37)51-49(53-47)36-15-7-4-8-16-36/h3-32,49,51H,1-2H3
InChIKeySGUIBTMMPYIQAU-UHFFFAOYSA-N
MW682.87 g/mol
LogP13.45
Rot. Bonds6

About 9,9-dimethyl-N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)fluoren-3-amine

9,9-dimethyl-N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)fluoren-3-amine (PubChem CID 170424699) has the molecular formula C50H38N2O and a molecular weight of 682.87 g/mol. Its IUPAC name is 9,9-dimethyl-N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)fluoren-3-amine.

Molecular Properties

Compound Name9,9-dimethyl-N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)fluoren-3-amine
PubChem CID170424699
Molecular FormulaC50H38N2O
Molecular Weight682.87 g/mol
Exact Mass682.30
IUPAC Name9,9-dimethyl-N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)fluoren-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccc5ccc6c(c5c4)NC(c4ccccc4)O6)cc3)c3ccccc3-c3ccccc3)ccc21
InChIInChI=1S/C50H38N2O/c1-50(2)44-19-11-9-18-41(44)43-32-39(28-29-45(43)50)52(46-20-12-10-17-40(46)34-13-5-3-6-14-34)38-26-23-33(24-27-38)37-22-21-35-25-30-47-48(42(35)31-37)51-49(53-47)36-15-7-4-8-16-36/h3-32,49,51H,1-2H3
InChIKeySGUIBTMMPYIQAU-UHFFFAOYSA-N
XLogP13.45
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 513.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9,9-dimethyl-N-[4-(2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 146330126
N-(4-chrysen-3-ylphenyl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-3-amine
CID 170675902
9,9-dimethyl-N-[2-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-3-amine
CID 177100674
N-(4-chrysen-6-ylphenyl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-3-amine
CID 170139095
N-(4-benzo[c]phenanthren-5-ylphenyl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-3-amine
CID 167182689
N,N-bis(4-phenylphenyl)-3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)aniline;N-(9,9-dimethylfluoren-3-yl)-N-(2-phenylphenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)phenyl]aniline
CID 162033324
N-(9,9-diphenylfluoren-3-yl)-9,9-dimethyl-N-naphthalen-1-ylfluoren-3-amine;N-(9,9-diphenylfluoren-3-yl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-3-amine;N-(9,9-diphenylfluoren-3-yl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine;N-(9,9-diphenylfluoren-3-yl)-9,9-dimethyl-N-[2-(4-phenylphenyl)phenyl]fluoren-3-amine
CID 159359844
N-(4-chrysen-2-ylphenyl)-9,9-dimethyl-N-(2-naphthalen-2-ylphenyl)fluoren-3-amine
CID 170139772
9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-3-amine
CID 121285785
9,9-dimethyl-N-(2-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)fluoren-3-amine
CID 170035951
N-(4-chrysen-3-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-amine
CID 170139377
N-(9,9-dimethylfluoren-3-yl)-N-(2-phenylphenyl)chrysen-6-amine
CID 170139066

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)fluoren-3-amine?
The IUPAC name of 9,9-dimethyl-N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)fluoren-3-amine (CID 170424699) is 9,9-dimethyl-N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)fluoren-3-amine.
What is the SMILES notation for 9,9-dimethyl-N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)fluoren-3-amine?
The canonical SMILES for 9,9-dimethyl-N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)fluoren-3-amine is CC1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccc5ccc6c(c5c4)NC(c4ccccc4)O6)cc3)c3ccccc3-c3ccccc3)ccc21.
What is the InChIKey of 9,9-dimethyl-N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)fluoren-3-amine?
The InChIKey is SGUIBTMMPYIQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N2O/c1-50(2)44-19-11-9-18-41(44)43-32-39(28-29-45(43)50)52(46-20-12-10-17-40(46)34-13-5-3-6-14-34)38-26-23-33(24-27-38)37-22-21-35-25-30-47-48(42(35)31-37)51-49(53-47)36-15-7-4-8-16-36/h3-32,49,51H,1-2H3.
What are the key properties of 9,9-dimethyl-N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)fluoren-3-amine?
9,9-dimethyl-N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)fluoren-3-amine has a molecular weight of 682.87 g/mol, XLogP of 13.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)fluoren-3-amine is sourced from PubChem (CID 170424699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).