N,N-diphenyl-11-[3-(N-phenylanilino)phenyl]-2-propyl-[1]benzothiolo[3,2-b]carbazol-8-amine

C51H39N3S — CID 90050788

IUPACN,N-diphenyl-11-[3-(N-phenylanilino)phenyl]-2-propyl-[1]benzothiolo[3,2-b]carbazol-8-amine
SMILESCCCc1ccc2sc3cc4c5cc(N(c6ccccc6)c6ccccc6)ccc5n(-c5cccc(N(c6ccccc6)c6ccccc6)c5)c4cc3c2c1
InChIInChI=1S/C51H39N3S/c1-2-16-36-27-30-50-46(31-36)47-34-49-45(35-51(47)55-50)44-33-43(53(39-21-11-5-12-22-39)40-23-13-6-14-24-40)28-29-48(44)54(49)42-26-15-25-41(32-42)52(37-17-7-3-8-18-37)38-19-9-4-10-20-38/h3-15,17-35H,2,16H2,1H3
InChIKeyZNVNCKYFCSAJMA-UHFFFAOYSA-N
MW725.96 g/mol
LogP15.04
Rot. Bonds9

About N,N-diphenyl-11-[3-(N-phenylanilino)phenyl]-2-propyl-[1]benzothiolo[3,2-b]carbazol-8-amine

N,N-diphenyl-11-[3-(N-phenylanilino)phenyl]-2-propyl-[1]benzothiolo[3,2-b]carbazol-8-amine (PubChem CID 90050788) has the molecular formula C51H39N3S and a molecular weight of 725.96 g/mol. Its IUPAC name is N,N-diphenyl-11-[3-(N-phenylanilino)phenyl]-2-propyl-[1]benzothiolo[3,2-b]carbazol-8-amine.

Molecular Properties

Compound NameN,N-diphenyl-11-[3-(N-phenylanilino)phenyl]-2-propyl-[1]benzothiolo[3,2-b]carbazol-8-amine
PubChem CID90050788
Molecular FormulaC51H39N3S
Molecular Weight725.96 g/mol
Exact Mass725.29
IUPAC NameN,N-diphenyl-11-[3-(N-phenylanilino)phenyl]-2-propyl-[1]benzothiolo[3,2-b]carbazol-8-amine
SMILESCCCc1ccc2sc3cc4c5cc(N(c6ccccc6)c6ccccc6)ccc5n(-c5cccc(N(c6ccccc6)c6ccccc6)c5)c4cc3c2c1
InChIInChI=1S/C51H39N3S/c1-2-16-36-27-30-50-46(31-36)47-34-49-45(35-51(47)55-50)44-33-43(53(39-21-11-5-12-22-39)40-23-13-6-14-24-40)28-29-48(44)54(49)42-26-15-25-41(32-42)52(37-17-7-3-8-18-37)38-19-9-4-10-20-38/h3-15,17-35H,2,16H2,1H3
InChIKeyZNVNCKYFCSAJMA-UHFFFAOYSA-N
XLogP15.04
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.96
LogP ≤ 515.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diphenyl-11-[3-(N-phenylanilino)phenyl]-[1]benzothiolo[3,2-b]carbazol-8-amine
CID 90050805
N,N-diphenyl-7-[3-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazol-9-amine
CID 90050702
N,N-diphenyl-11-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[3,2-b]carbazol-9-amine
CID 90050804
2-N,7-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2-N,7-N-bis[4-(4-propylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole-2,7-diamine
CID 130303974
6-N-[7-(N-naphthalen-1-ylanilino)dibenzothiophen-2-yl]-2-N,2-N,9-triphenyl-6-N-(4-phenylphenyl)carbazole-2,6-diamine
CID 129194367
N-[4-[3-(6,9-diphenylcarbazol-2-yl)phenyl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 118505638
6-N,16-N-bis(4-methylphenyl)-6-N,16-N-bis[9-(4-methylphenyl)carbazol-3-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-6,16-diamine
CID 58501326
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
3-carbazol-9-yl-N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 146578528
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-dibenzothiophen-3-yl-N,22-diphenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-amine
CID 140918097
3-([1]benzothiolo[2,3-b]carbazol-7-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline
CID 135164596

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-11-[3-(N-phenylanilino)phenyl]-2-propyl-[1]benzothiolo[3,2-b]carbazol-8-amine?
The IUPAC name of N,N-diphenyl-11-[3-(N-phenylanilino)phenyl]-2-propyl-[1]benzothiolo[3,2-b]carbazol-8-amine (CID 90050788) is N,N-diphenyl-11-[3-(N-phenylanilino)phenyl]-2-propyl-[1]benzothiolo[3,2-b]carbazol-8-amine.
What is the SMILES notation for N,N-diphenyl-11-[3-(N-phenylanilino)phenyl]-2-propyl-[1]benzothiolo[3,2-b]carbazol-8-amine?
The canonical SMILES for N,N-diphenyl-11-[3-(N-phenylanilino)phenyl]-2-propyl-[1]benzothiolo[3,2-b]carbazol-8-amine is CCCc1ccc2sc3cc4c5cc(N(c6ccccc6)c6ccccc6)ccc5n(-c5cccc(N(c6ccccc6)c6ccccc6)c5)c4cc3c2c1.
What is the InChIKey of N,N-diphenyl-11-[3-(N-phenylanilino)phenyl]-2-propyl-[1]benzothiolo[3,2-b]carbazol-8-amine?
The InChIKey is ZNVNCKYFCSAJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39N3S/c1-2-16-36-27-30-50-46(31-36)47-34-49-45(35-51(47)55-50)44-33-43(53(39-21-11-5-12-22-39)40-23-13-6-14-24-40)28-29-48(44)54(49)42-26-15-25-41(32-42)52(37-17-7-3-8-18-37)38-19-9-4-10-20-38/h3-15,17-35H,2,16H2,1H3.
What are the key properties of N,N-diphenyl-11-[3-(N-phenylanilino)phenyl]-2-propyl-[1]benzothiolo[3,2-b]carbazol-8-amine?
N,N-diphenyl-11-[3-(N-phenylanilino)phenyl]-2-propyl-[1]benzothiolo[3,2-b]carbazol-8-amine has a molecular weight of 725.96 g/mol, XLogP of 15.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-11-[3-(N-phenylanilino)phenyl]-2-propyl-[1]benzothiolo[3,2-b]carbazol-8-amine is sourced from PubChem (CID 90050788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).