3-N,7-N-diphenyl-3-N,7-N-bis(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine

C59H39N5S — CID 164813279

IUPAC3-N,7-N-diphenyl-3-N,7-N-bis(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine
SMILESc1ccc(N(c2ccc3c(c2)sc2cc(N(c4ccccc4)c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cnc23)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C59H39N5S/c1-5-17-40(18-6-1)61(44-29-32-50-48-25-13-15-27-53(48)63(55(50)35-44)42-21-9-3-10-22-42)46-31-34-52-57(37-46)65-58-38-47(39-60-59(52)58)62(41-19-7-2-8-20-41)45-30-33-51-49-26-14-16-28-54(49)64(56(51)36-45)43-23-11-4-12-24-43/h1-39H
InChIKeyLGWZWPCBGRLZOH-UHFFFAOYSA-N
MW850.06 g/mol
LogP16.58
Rot. Bonds8

About 3-N,7-N-diphenyl-3-N,7-N-bis(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine

3-N,7-N-diphenyl-3-N,7-N-bis(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine (PubChem CID 164813279) has the molecular formula C59H39N5S and a molecular weight of 850.06 g/mol. Its IUPAC name is 3-N,7-N-diphenyl-3-N,7-N-bis(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine.

Molecular Properties

Compound Name3-N,7-N-diphenyl-3-N,7-N-bis(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine
PubChem CID164813279
Molecular FormulaC59H39N5S
Molecular Weight850.06 g/mol
Exact Mass849.29
IUPAC Name3-N,7-N-diphenyl-3-N,7-N-bis(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine
SMILESc1ccc(N(c2ccc3c(c2)sc2cc(N(c4ccccc4)c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cnc23)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C59H39N5S/c1-5-17-40(18-6-1)61(44-29-32-50-48-25-13-15-27-53(48)63(55(50)35-44)42-21-9-3-10-22-42)46-31-34-52-57(37-46)65-58-38-47(39-60-59(52)58)62(41-19-7-2-8-20-41)45-30-33-51-49-26-14-16-28-54(49)64(56(51)36-45)43-23-11-4-12-24-43/h1-39H
InChIKeyLGWZWPCBGRLZOH-UHFFFAOYSA-N
XLogP16.58
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.06
LogP ≤ 516.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(9-phenylcarbazol-2-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 129085131
N,N-diphenyl-8-(9-phenylcarbazol-2-yl)dibenzothiophen-3-amine
CID 145430526
3-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[3-(9-phenylcarbazol-2-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 158726355
N-[3-(3-carbazol-9-ylphenyl)phenyl]-N-phenyldibenzothiophen-3-amine
CID 167086981
N-(4-carbazol-9-ylphenyl)-9-dibenzothiophen-2-yl-N-phenylcarbazol-2-amine
CID 118333318
1-N,1-N,3-N-triphenyl-3-N-[3-(N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-2-yl]anilino)phenyl]benzene-1,3-diamine
CID 164933153
N-(8-bromodibenzothiophen-2-yl)-N,9-diphenylcarbazol-2-amine
CID 129194626
N-(9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)-N,9-diphenylcarbazol-3-amine
CID 162475527
N,N-diphenyl-7-[3-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazol-9-amine
CID 90050702
10-N-dibenzothiophen-3-yl-3-N,3-N,10-N,15-tetraphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine
CID 90125614
N-chrysen-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
CID 170138584
1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
CID 170410465

Frequently Asked Questions

What is the IUPAC name of 3-N,7-N-diphenyl-3-N,7-N-bis(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine?
The IUPAC name of 3-N,7-N-diphenyl-3-N,7-N-bis(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine (CID 164813279) is 3-N,7-N-diphenyl-3-N,7-N-bis(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine.
What is the SMILES notation for 3-N,7-N-diphenyl-3-N,7-N-bis(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine?
The canonical SMILES for 3-N,7-N-diphenyl-3-N,7-N-bis(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine is c1ccc(N(c2ccc3c(c2)sc2cc(N(c4ccccc4)c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cnc23)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1.
What is the InChIKey of 3-N,7-N-diphenyl-3-N,7-N-bis(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine?
The InChIKey is LGWZWPCBGRLZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39N5S/c1-5-17-40(18-6-1)61(44-29-32-50-48-25-13-15-27-53(48)63(55(50)35-44)42-21-9-3-10-22-42)46-31-34-52-57(37-46)65-58-38-47(39-60-59(52)58)62(41-19-7-2-8-20-41)45-30-33-51-49-26-14-16-28-54(49)64(56(51)36-45)43-23-11-4-12-24-43/h1-39H.
What are the key properties of 3-N,7-N-diphenyl-3-N,7-N-bis(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine?
3-N,7-N-diphenyl-3-N,7-N-bis(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine has a molecular weight of 850.06 g/mol, XLogP of 16.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,7-N-diphenyl-3-N,7-N-bis(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine is sourced from PubChem (CID 164813279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).