9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)-4b,8a-dihydrofluoren-3-amine

C50H38N2O — CID 170424688

IUPAC9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)-4b,8a-dihydrofluoren-3-amine
SMILESCC1(C)c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4ccc4nc(-c6ccccc6)oc45)cc3)cc2C2C=CC=CC21
InChIInChI=1S/C50H38N2O/c1-50(2)45-19-10-9-16-42(45)44-32-39(28-30-46(44)50)52(37-24-20-34(21-25-37)33-12-5-3-6-13-33)38-26-22-35(23-27-38)40-17-11-18-43-41(40)29-31-47-48(43)53-49(51-47)36-14-7-4-8-15-36/h3-32,42,45H,1-2H3
InChIKeyCTOWEYRPZXMLDL-UHFFFAOYSA-N
MW682.87 g/mol
LogP13.57
Rot. Bonds6

About 9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)-4b,8a-dihydrofluoren-3-amine

9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)-4b,8a-dihydrofluoren-3-amine (PubChem CID 170424688) has the molecular formula C50H38N2O and a molecular weight of 682.87 g/mol. Its IUPAC name is 9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)-4b,8a-dihydrofluoren-3-amine.

Molecular Properties

Compound Name9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)-4b,8a-dihydrofluoren-3-amine
PubChem CID170424688
Molecular FormulaC50H38N2O
Molecular Weight682.87 g/mol
Exact Mass682.30
IUPAC Name9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)-4b,8a-dihydrofluoren-3-amine
SMILESCC1(C)c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4ccc4nc(-c6ccccc6)oc45)cc3)cc2C2C=CC=CC21
InChIInChI=1S/C50H38N2O/c1-50(2)45-19-10-9-16-42(45)44-32-39(28-30-46(44)50)52(37-24-20-34(21-25-37)33-12-5-3-6-13-33)38-26-22-35(23-27-38)40-17-11-18-43-41(40)29-31-47-48(43)53-49(51-47)36-14-7-4-8-15-36/h3-32,42,45H,1-2H3
InChIKeyCTOWEYRPZXMLDL-UHFFFAOYSA-N
XLogP13.57
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-3-amine
CID 170028240
N-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 166820061
9,9-dimethyl-N-(4-methylphenyl)-N-(4-phenylphenyl)-4b,8a-dihydrofluoren-2-amine
CID 145141242
12,12-dimethyl-N-naphthalen-2-yl-19-phenyl-N-(4-phenylphenyl)-20-oxa-18-azahexacyclo[11.11.0.02,11.04,9.014,22.017,21]tetracosa-1(13),2(11),3,5,7,9,14(22),15,17(21),18,23-undecaen-6-amine
CID 172504438
12,12-dimethyl-N-naphthalen-2-yl-19-phenyl-N-(4-phenylphenyl)-20-oxa-18-azahexacyclo[11.11.0.02,11.04,9.014,22.017,21]tetracosa-1(13),2(11),3,5,7,9,14(22),15,17(21),18,23-undecaen-7-amine
CID 172504222
N,N,2-tris(4-phenylphenyl)benzo[g][1,3]benzoxazol-8-amine
CID 155473991
N-[4-[5-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]phenyl]-N-phenyldibenzofuran-2-amine
CID 167143301
4-[8-[(8aR)-9,9-dimethyl-4b,8a-dihydrofluoren-2-yl]-5-(9,9-dimethylfluoren-2-yl)-3-phenylquinoxalin-2-yl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-phenylaniline
CID 89177130
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-3-amine
CID 174252364
9,9-dimethyl-N-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-8-yl)phenyl]fluoren-2-amine;9,9-dimethyl-N-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-9-yl)phenyl]fluoren-2-amine;N,4-diphenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-8-yl)phenyl]aniline;N,4-diphenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-9-yl)phenyl]aniline
CID 159228976
N-[2-[6-(3,5-ditert-butylphenyl)dibenzofuran-4-yl]-5-phenylphenyl]-9,9-dimethyl-N-(4-phenylphenyl)-4b,8a-dihydrofluoren-2-amine
CID 176987223
N-(4-naphthalen-1-yl-2-phenylphenyl)-4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)-N-(4-phenylphenyl)naphthalen-1-amine
CID 171410589

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)-4b,8a-dihydrofluoren-3-amine?
The IUPAC name of 9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)-4b,8a-dihydrofluoren-3-amine (CID 170424688) is 9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)-4b,8a-dihydrofluoren-3-amine.
What is the SMILES notation for 9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)-4b,8a-dihydrofluoren-3-amine?
The canonical SMILES for 9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)-4b,8a-dihydrofluoren-3-amine is CC1(C)c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4ccc4nc(-c6ccccc6)oc45)cc3)cc2C2C=CC=CC21.
What is the InChIKey of 9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)-4b,8a-dihydrofluoren-3-amine?
The InChIKey is CTOWEYRPZXMLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N2O/c1-50(2)45-19-10-9-16-42(45)44-32-39(28-30-46(44)50)52(37-24-20-34(21-25-37)33-12-5-3-6-13-33)38-26-22-35(23-27-38)40-17-11-18-43-41(40)29-31-47-48(43)53-49(51-47)36-14-7-4-8-15-36/h3-32,42,45H,1-2H3.
What are the key properties of 9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)-4b,8a-dihydrofluoren-3-amine?
9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)-4b,8a-dihydrofluoren-3-amine has a molecular weight of 682.87 g/mol, XLogP of 13.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)-4b,8a-dihydrofluoren-3-amine is sourced from PubChem (CID 170424688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).