1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-3-N,3-N,4-triphenyl-1-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine

C75H51N5O — CID 171416962

IUPAC1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-3-N,3-N,4-triphenyl-1-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine
SMILESc1ccc(-c2nc3ccc4ccc5ccc(N(c6cc(N(c7ccccc7)c7ccccc7)cc(-n7c8ccccc8c8ccccc87)c6)c6ccc(-c7ccccc7)c(N(c7ccccc7)c7ccccc7)c6)cc5c4c3o2)cc1
InChIInChI=1S/C75H51N5O/c1-7-23-52(24-8-1)65-45-44-61(51-72(65)79(58-31-15-5-16-32-58)59-33-17-6-18-34-59)78(60-43-41-53-39-40-54-42-46-69-74(73(54)68(53)50-60)81-75(76-69)55-25-9-2-10-26-55)63-47-62(77(56-27-11-3-12-28-56)57-29-13-4-14-30-57)48-64(49-63)80-70-37-21-19-35-66(70)67-36-20-22-38-71(67)80/h1-51H
InChIKeyKIHMSOSKHGIDPT-UHFFFAOYSA-N
MW1038.27 g/mol
LogP20.97
Rot. Bonds12

About 1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-3-N,3-N,4-triphenyl-1-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine

1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-3-N,3-N,4-triphenyl-1-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine (PubChem CID 171416962) has the molecular formula C75H51N5O and a molecular weight of 1038.27 g/mol. Its IUPAC name is 1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-3-N,3-N,4-triphenyl-1-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-3-N,3-N,4-triphenyl-1-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine
PubChem CID171416962
Molecular FormulaC75H51N5O
Molecular Weight1038.27 g/mol
Exact Mass1037.41
IUPAC Name1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-3-N,3-N,4-triphenyl-1-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine
SMILESc1ccc(-c2nc3ccc4ccc5ccc(N(c6cc(N(c7ccccc7)c7ccccc7)cc(-n7c8ccccc8c8ccccc87)c6)c6ccc(-c7ccccc7)c(N(c7ccccc7)c7ccccc7)c6)cc5c4c3o2)cc1
InChIInChI=1S/C75H51N5O/c1-7-23-52(24-8-1)65-45-44-61(51-72(65)79(58-31-15-5-16-32-58)59-33-17-6-18-34-59)78(60-43-41-53-39-40-54-42-46-69-74(73(54)68(53)50-60)81-75(76-69)55-25-9-2-10-26-55)63-47-62(77(56-27-11-3-12-28-56)57-29-13-4-14-30-57)48-64(49-63)80-70-37-21-19-35-66(70)67-36-20-22-38-71(67)80/h1-51H
InChIKeyKIHMSOSKHGIDPT-UHFFFAOYSA-N
XLogP20.97
TPSA40.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.27
LogP ≤ 520.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3,5-triamine
CID 171417112
N-(3-carbazol-9-ylphenyl)-N-dibenzofuran-3-yl-2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 170410254
1-N-[3-(N-naphthalen-1-ylanilino)phenyl]-1-N,3-N-diphenyl-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine
CID 171417056
1-N-phenyl-1-N-[4-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine
CID 171417037
N,2,7-triphenyl-N-[9-(4-phenylphenyl)carbazol-1-yl]naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 177112575
1-N,3-N-diphenyl-1-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine
CID 171417058
1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-8-yl)benzene-1,3-diamine
CID 171416971
1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-N,3-N,4-triphenylbenzene-1,3-diamine
CID 171416950
3-N-naphthalen-2-yl-1-N,1-N-diphenyl-3-N-[3-(N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)anilino)phenyl]benzene-1,3-diamine
CID 171417102
N,9-diphenyl-N-[3-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine
CID 176631204
5-phenyl-N-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631565
2-phenyl-N-(9-phenylcarbazol-3-yl)-N-(2-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine
CID 167125257

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-3-N,3-N,4-triphenyl-1-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine?
The IUPAC name of 1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-3-N,3-N,4-triphenyl-1-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine (CID 171416962) is 1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-3-N,3-N,4-triphenyl-1-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-3-N,3-N,4-triphenyl-1-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine?
The canonical SMILES for 1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-3-N,3-N,4-triphenyl-1-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine is c1ccc(-c2nc3ccc4ccc5ccc(N(c6cc(N(c7ccccc7)c7ccccc7)cc(-n7c8ccccc8c8ccccc87)c6)c6ccc(-c7ccccc7)c(N(c7ccccc7)c7ccccc7)c6)cc5c4c3o2)cc1.
What is the InChIKey of 1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-3-N,3-N,4-triphenyl-1-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine?
The InChIKey is KIHMSOSKHGIDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H51N5O/c1-7-23-52(24-8-1)65-45-44-61(51-72(65)79(58-31-15-5-16-32-58)59-33-17-6-18-34-59)78(60-43-41-53-39-40-54-42-46-69-74(73(54)68(53)50-60)81-75(76-69)55-25-9-2-10-26-55)63-47-62(77(56-27-11-3-12-28-56)57-29-13-4-14-30-57)48-64(49-63)80-70-37-21-19-35-66(70)67-36-20-22-38-71(67)80/h1-51H.
What are the key properties of 1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-3-N,3-N,4-triphenyl-1-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine?
1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-3-N,3-N,4-triphenyl-1-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine has a molecular weight of 1038.27 g/mol, XLogP of 20.97, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-3-N,3-N,4-triphenyl-1-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine is sourced from PubChem (CID 171416962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).