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

C69H52N4O — CID 89177130

IUPAC4-[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
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(C)(C)[C@@H]4C=CC=CC54)c4nc(-c5ccc(N(c6ccccc6)c6ccc(-c7nc8ccccc8o7)cc6)cc5)c(-c5ccccc5)nc34)cc21
InChIInChI=1S/C69H52N4O/c1-68(2)57-23-13-11-21-53(57)55-37-31-46(41-59(55)68)51-39-40-52(47-32-38-56-54-22-12-14-24-58(54)69(3,4)60(56)42-47)66-65(51)71-63(43-17-7-5-8-18-43)64(72-66)44-27-33-49(34-28-44)73(48-19-9-6-10-20-48)50-35-29-45(30-36-50)67-70-61-25-15-16-26-62(61)74-67/h5-42,54,58H,1-4H3/t54?,58-/m1/s1
InChIKeyHYCQWLOSDNVZCC-QUPRLBAASA-N
MW953.20 g/mol
LogP18.00
Rot. Bonds8

About 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

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 (PubChem CID 89177130) has the molecular formula C69H52N4O and a molecular weight of 953.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID89177130
Molecular FormulaC69H52N4O
Molecular Weight953.20 g/mol
Exact Mass952.41
IUPAC Name4-[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
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(C)(C)[C@@H]4C=CC=CC54)c4nc(-c5ccc(N(c6ccccc6)c6ccc(-c7nc8ccccc8o7)cc6)cc5)c(-c5ccccc5)nc34)cc21
InChIInChI=1S/C69H52N4O/c1-68(2)57-23-13-11-21-53(57)55-37-31-46(41-59(55)68)51-39-40-52(47-32-38-56-54-22-12-14-24-58(54)69(3,4)60(56)42-47)66-65(51)71-63(43-17-7-5-8-18-43)64(72-66)44-27-33-49(34-28-44)73(48-19-9-6-10-20-48)50-35-29-45(30-36-50)67-70-61-25-15-16-26-62(61)74-67/h5-42,54,58H,1-4H3/t54?,58-/m1/s1
InChIKeyHYCQWLOSDNVZCC-QUPRLBAASA-N
XLogP18.00
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.20
LogP ≤ 518.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 142609784
N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[4-[4-(1,3-benzoxazol-2-yl)-N-(3-phenylphenyl)anilino]phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 155473483
2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 155473406
2-N,7-N-bis[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-bis(4-phenylphenyl)fluorene-2,7-diamine
CID 155473375
7-[4-[4-(1,3-benzoxazol-2-yl)-N-(3-naphthalen-1-ylphenyl)anilino]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)fluoren-2-amine
CID 155473489
9,9-dimethyl-N-phenyl-N-[4-(2-phenyl-1,3-benzoxazol-4-yl)phenyl]fluoren-3-amine
CID 176785921
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-1,3-benzoxazol-5-amine
CID 168731714
2-N-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)phenyl]-6-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,10-dinaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine
CID 89152127
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine
CID 163850631
2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 164803799
7-[4-[4-(1,3-benzoxazol-2-yl)-N-naphthalen-2-ylanilino]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-N-naphthalen-2-ylfluoren-2-amine
CID 155473486
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(3-phenylphenyl)-1,3-benzoxazol-5-amine
CID 168731471

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(C)(C)[C@@H]4C=CC=CC54)c4nc(-c5ccc(N(c6ccccc6)c6ccc(-c7nc8ccccc8o7)cc6)cc5)c(-c5ccccc5)nc34)cc21.
What is the InChIKey of 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?
The InChIKey is HYCQWLOSDNVZCC-QUPRLBAASA-N. The full InChI is InChI=1S/C69H52N4O/c1-68(2)57-23-13-11-21-53(57)55-37-31-46(41-59(55)68)51-39-40-52(47-32-38-56-54-22-12-14-24-58(54)69(3,4)60(56)42-47)66-65(51)71-63(43-17-7-5-8-18-43)64(72-66)44-27-33-49(34-28-44)73(48-19-9-6-10-20-48)50-35-29-45(30-36-50)67-70-61-25-15-16-26-62(61)74-67/h5-42,54,58H,1-4H3/t54?,58-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 953.20 g/mol, XLogP of 18.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89177130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).