N-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline

C67H46N2S — CID 161387848

IUPACN-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline
SMILESc1ccc(-c2ccc(C(c3ccccc3)c3cc(-c4cc5c6ccccc6n(-c6ccccc6)c5c5c4sc4ccccc45)cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c3)cc2)cc1
InChIInChI=1S/C67H46N2S/c1-6-20-46(21-7-1)48-34-36-51(37-35-48)64(50-24-10-3-11-25-50)53-42-52(43-57(44-53)68(54-26-12-4-13-27-54)56-40-38-49(39-41-56)47-22-8-2-9-23-47)60-45-61-58-30-16-18-32-62(58)69(55-28-14-5-15-29-55)66(61)65-59-31-17-19-33-63(59)70-67(60)65/h1-45,64H
InChIKeyOFBZUJBHSODDGX-UHFFFAOYSA-N
MW911.19 g/mol
LogP18.80
Rot. Bonds10

About N-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline

N-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline (PubChem CID 161387848) has the molecular formula C67H46N2S and a molecular weight of 911.19 g/mol. Its IUPAC name is N-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline.

Molecular Properties

Compound NameN-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline
PubChem CID161387848
Molecular FormulaC67H46N2S
Molecular Weight911.19 g/mol
Exact Mass910.34
IUPAC NameN-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline
SMILESc1ccc(-c2ccc(C(c3ccccc3)c3cc(-c4cc5c6ccccc6n(-c6ccccc6)c5c5c4sc4ccccc45)cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c3)cc2)cc1
InChIInChI=1S/C67H46N2S/c1-6-20-46(21-7-1)48-34-36-51(37-35-48)64(50-24-10-3-11-25-50)53-42-52(43-57(44-53)68(54-26-12-4-13-27-54)56-40-38-49(39-41-56)47-22-8-2-9-23-47)60-45-61-58-30-16-18-32-62(58)69(55-28-14-5-15-29-55)66(61)65-59-31-17-19-33-63(59)70-67(60)65/h1-45,64H
InChIKeyOFBZUJBHSODDGX-UHFFFAOYSA-N
XLogP18.80
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.19
LogP ≤ 518.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 134275264
3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 161338244
3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 162465014
N-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine
CID 134275222
12-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazol-6-amine
CID 122578520
9,9-diphenyl-N-[3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 135225112
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline
CID 145159755
3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 134275273
6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 122578688
3-N-(9,9-diphenylfluoren-2-yl)-1-N-phenyl-5-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 134275278
N-naphthalen-1-yl-N,12-diphenyl-[1]benzothiolo[3,2-a]carbazol-6-amine
CID 122578629
3-chloro-N,N-diphenyl-5-(24-phenyl-9-thia-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaen-11-yl)aniline
CID 134275304

Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline?
The IUPAC name of N-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline (CID 161387848) is N-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline.
What is the SMILES notation for N-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline?
The canonical SMILES for N-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline is c1ccc(-c2ccc(C(c3ccccc3)c3cc(-c4cc5c6ccccc6n(-c6ccccc6)c5c5c4sc4ccccc45)cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c3)cc2)cc1.
What is the InChIKey of N-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline?
The InChIKey is OFBZUJBHSODDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46N2S/c1-6-20-46(21-7-1)48-34-36-51(37-35-48)64(50-24-10-3-11-25-50)53-42-52(43-57(44-53)68(54-26-12-4-13-27-54)56-40-38-49(39-41-56)47-22-8-2-9-23-47)60-45-61-58-30-16-18-32-62(58)69(55-28-14-5-15-29-55)66(61)65-59-31-17-19-33-63(59)70-67(60)65/h1-45,64H.
What are the key properties of N-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline?
N-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline has a molecular weight of 911.19 g/mol, XLogP of 18.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline is sourced from PubChem (CID 161387848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).