7-N,7-N-diphenyl-2-N-(10-phenyl-9,10-dihydrophenanthren-3-yl)-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine

C56H40N2S — CID 154955324

IUPAC7-N,7-N-diphenyl-2-N-(10-phenyl-9,10-dihydrophenanthren-3-yl)-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3CC4c3ccccc3)c3ccc4sc5cc(N(c6ccccc6)c6ccccc6)ccc5c4c3)cc2)cc1
InChIInChI=1S/C56H40N2S/c1-5-15-39(16-6-1)40-25-27-45(28-26-40)58(46-29-32-50-52(41-17-7-2-8-18-41)35-42-19-13-14-24-49(42)53(50)36-46)47-31-34-55-54(37-47)51-33-30-48(38-56(51)59-55)57(43-20-9-3-10-21-43)44-22-11-4-12-23-44/h1-34,36-38,52H,35H2
InChIKeyRVEPNGQCSCUKTI-UHFFFAOYSA-N
MW773.02 g/mol
LogP16.02
Rot. Bonds8

About 7-N,7-N-diphenyl-2-N-(10-phenyl-9,10-dihydrophenanthren-3-yl)-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine

7-N,7-N-diphenyl-2-N-(10-phenyl-9,10-dihydrophenanthren-3-yl)-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine (PubChem CID 154955324) has the molecular formula C56H40N2S and a molecular weight of 773.02 g/mol. Its IUPAC name is 7-N,7-N-diphenyl-2-N-(10-phenyl-9,10-dihydrophenanthren-3-yl)-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine.

Molecular Properties

Compound Name7-N,7-N-diphenyl-2-N-(10-phenyl-9,10-dihydrophenanthren-3-yl)-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
PubChem CID154955324
Molecular FormulaC56H40N2S
Molecular Weight773.02 g/mol
Exact Mass772.29
IUPAC Name7-N,7-N-diphenyl-2-N-(10-phenyl-9,10-dihydrophenanthren-3-yl)-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3CC4c3ccccc3)c3ccc4sc5cc(N(c6ccccc6)c6ccccc6)ccc5c4c3)cc2)cc1
InChIInChI=1S/C56H40N2S/c1-5-15-39(16-6-1)40-25-27-45(28-26-40)58(46-29-32-50-52(41-17-7-2-8-18-41)35-42-19-13-14-24-49(42)53(50)36-46)47-31-34-55-54(37-47)51-33-30-48(38-56(51)59-55)57(43-20-9-3-10-21-43)44-22-11-4-12-23-44/h1-34,36-38,52H,35H2
InChIKeyRVEPNGQCSCUKTI-UHFFFAOYSA-N
XLogP16.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.02
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979910
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
7-N-[8-(N-(9,9-dimethylfluoren-3-yl)-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N-(4-phenylphenyl)-7-N-[8-(N-(4-phenylphenyl)anilino)dibenzothiophen-3-yl]dibenzothiophene-2,7-diamine
CID 157158501
N-[4-[(9R)-15-dibenzothiophen-3-yl-9-tetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,10,12,14,16-octaenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 144990328
3-phenyl-N-[4-[2-(9-phenyl-9,10-dihydrophenanthren-2-yl)phenyl]phenyl]-N-(3-phenylphenyl)aniline
CID 144907604
3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine
CID 121327972
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252
N-[4-(4-phenylphenyl)phenyl]-N-tetraphenylen-2-yldibenzothiophen-3-amine
CID 139297951
7-N-dibenzofuran-3-yl-7-N-(3,5-diphenylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;7-N-(9H-fluoren-3-yl)-2-N-phenyl-2-N,7-N-bis(3-phenylphenyl)dibenzothiophene-2,7-diamine;2-N,2-N,7-N-triphenyl-7-N-(6-phenyl-9H-fluoren-3-yl)dibenzothiophene-2,7-diamine
CID 160698351
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425

Frequently Asked Questions

What is the IUPAC name of 7-N,7-N-diphenyl-2-N-(10-phenyl-9,10-dihydrophenanthren-3-yl)-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine?
The IUPAC name of 7-N,7-N-diphenyl-2-N-(10-phenyl-9,10-dihydrophenanthren-3-yl)-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine (CID 154955324) is 7-N,7-N-diphenyl-2-N-(10-phenyl-9,10-dihydrophenanthren-3-yl)-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine.
What is the SMILES notation for 7-N,7-N-diphenyl-2-N-(10-phenyl-9,10-dihydrophenanthren-3-yl)-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine?
The canonical SMILES for 7-N,7-N-diphenyl-2-N-(10-phenyl-9,10-dihydrophenanthren-3-yl)-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine is c1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3CC4c3ccccc3)c3ccc4sc5cc(N(c6ccccc6)c6ccccc6)ccc5c4c3)cc2)cc1.
What is the InChIKey of 7-N,7-N-diphenyl-2-N-(10-phenyl-9,10-dihydrophenanthren-3-yl)-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine?
The InChIKey is RVEPNGQCSCUKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N2S/c1-5-15-39(16-6-1)40-25-27-45(28-26-40)58(46-29-32-50-52(41-17-7-2-8-18-41)35-42-19-13-14-24-49(42)53(50)36-46)47-31-34-55-54(37-47)51-33-30-48(38-56(51)59-55)57(43-20-9-3-10-21-43)44-22-11-4-12-23-44/h1-34,36-38,52H,35H2.
What are the key properties of 7-N,7-N-diphenyl-2-N-(10-phenyl-9,10-dihydrophenanthren-3-yl)-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine?
7-N,7-N-diphenyl-2-N-(10-phenyl-9,10-dihydrophenanthren-3-yl)-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine has a molecular weight of 773.02 g/mol, XLogP of 16.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,7-N-diphenyl-2-N-(10-phenyl-9,10-dihydrophenanthren-3-yl)-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine is sourced from PubChem (CID 154955324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).