4-[7-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)benzo[c]carbazol-10-yl]-N,N-diphenylaniline

C58H36N4S — CID 155485478

IUPAC4-[7-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)benzo[c]carbazol-10-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3c5ccccc5ccc3n4-c3nc(-c4cc5ccccc5c5c4sc4ccccc45)c4ccccc4n3)cc2)cc1
InChIInChI=1S/C58H36N4S/c1-3-17-41(18-4-1)61(42-19-5-2-6-20-42)43-31-27-37(28-32-43)39-30-33-51-48(35-39)54-44-21-9-7-15-38(44)29-34-52(54)62(51)58-59-50-25-13-11-23-46(50)56(60-58)49-36-40-16-8-10-22-45(40)55-47-24-12-14-26-53(47)63-57(49)55/h1-36H
InChIKeyIHCKFCZYBUHJDX-UHFFFAOYSA-N
MW821.02 g/mol
LogP16.20
Rot. Bonds6

About 4-[7-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)benzo[c]carbazol-10-yl]-N,N-diphenylaniline

4-[7-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)benzo[c]carbazol-10-yl]-N,N-diphenylaniline (PubChem CID 155485478) has the molecular formula C58H36N4S and a molecular weight of 821.02 g/mol. Its IUPAC name is 4-[7-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)benzo[c]carbazol-10-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[7-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)benzo[c]carbazol-10-yl]-N,N-diphenylaniline
PubChem CID155485478
Molecular FormulaC58H36N4S
Molecular Weight821.02 g/mol
Exact Mass820.27
IUPAC Name4-[7-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)benzo[c]carbazol-10-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3c5ccccc5ccc3n4-c3nc(-c4cc5ccccc5c5c4sc4ccccc45)c4ccccc4n3)cc2)cc1
InChIInChI=1S/C58H36N4S/c1-3-17-41(18-4-1)61(42-19-5-2-6-20-42)43-31-27-37(28-32-43)39-30-33-51-48(35-39)54-44-21-9-7-15-38(44)29-34-52(54)62(51)58-59-50-25-13-11-23-46(50)56(60-58)49-36-40-16-8-10-22-45(40)55-47-24-12-14-26-53(47)63-57(49)55/h1-36H
InChIKeyIHCKFCZYBUHJDX-UHFFFAOYSA-N
XLogP16.20
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.02
LogP ≤ 516.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 155485669
10-dibenzothiophen-4-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 168730639
9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)-7-phenylindolo[2,3-b]carbazole
CID 158925541
2-dibenzothiophen-4-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole;3-(9-phenylcarbazol-3-yl)-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 159438708
N-naphthalen-2-yl-7-(4-naphtho[2,1-b][1]benzofuran-6-ylquinazolin-2-yl)-N-phenylbenzo[c]carbazol-10-amine
CID 155485546
7-(4-naphtho[2,1-b][1]benzofuran-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-diphenylbenzo[c]carbazol-10-amine
CID 155485338
10-carbazol-9-yl-7-(4-dibenzothiophen-2-ylquinazolin-2-yl)benzo[c]carbazole
CID 162481431
12-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 155485602
N,N-diphenyl-4-[6-phenyl-2-[10-(9-phenylcarbazol-4-yl)benzo[c]carbazol-7-yl]thieno[3,2-d]pyrimidin-4-yl]aniline
CID 145381034
7-(4-phenylquinazolin-2-yl)-10-(5-phenylthiophen-2-yl)benzo[c]carbazole
CID 122692460
7-(4-phenylphenyl)-10-[7-(4-phenylquinazolin-2-yl)benzo[c]carbazol-10-yl]benzo[c]carbazole;7-(4-phenylphenyl)-10-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]benzo[c]carbazole
CID 165103211
N-phenyl-N-[4-[4-(10-phenylbenzo[c]carbazol-7-yl)phenyl]phenyl]-4-(4-phenylphenyl)aniline
CID 90296031

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)benzo[c]carbazol-10-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[7-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)benzo[c]carbazol-10-yl]-N,N-diphenylaniline (CID 155485478) is 4-[7-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)benzo[c]carbazol-10-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[7-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)benzo[c]carbazol-10-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[7-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)benzo[c]carbazol-10-yl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3c5ccccc5ccc3n4-c3nc(-c4cc5ccccc5c5c4sc4ccccc45)c4ccccc4n3)cc2)cc1.
What is the InChIKey of 4-[7-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)benzo[c]carbazol-10-yl]-N,N-diphenylaniline?
The InChIKey is IHCKFCZYBUHJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4S/c1-3-17-41(18-4-1)61(42-19-5-2-6-20-42)43-31-27-37(28-32-43)39-30-33-51-48(35-39)54-44-21-9-7-15-38(44)29-34-52(54)62(51)58-59-50-25-13-11-23-46(50)56(60-58)49-36-40-16-8-10-22-45(40)55-47-24-12-14-26-53(47)63-57(49)55/h1-36H.
What are the key properties of 4-[7-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)benzo[c]carbazol-10-yl]-N,N-diphenylaniline?
4-[7-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)benzo[c]carbazol-10-yl]-N,N-diphenylaniline has a molecular weight of 821.02 g/mol, XLogP of 16.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)benzo[c]carbazol-10-yl]-N,N-diphenylaniline is sourced from PubChem (CID 155485478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).