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

C64H41N5S — CID 145381034

IUPACN,N-diphenyl-4-[6-phenyl-2-[10-(9-phenylcarbazol-4-yl)benzo[c]carbazol-7-yl]thieno[3,2-d]pyrimidin-4-yl]aniline
SMILESc1ccc(-c2cc3nc(-n4c5ccc(-c6cccc7c6c6ccccc6n7-c6ccccc6)cc5c5c6ccccc6ccc54)nc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3s2)cc1
InChIInChI=1S/C64H41N5S/c1-5-19-43(20-6-1)59-41-54-63(70-59)62(44-32-36-49(37-33-44)67(46-21-7-2-8-22-46)47-23-9-3-10-24-47)66-64(65-54)69-56-38-35-45(40-53(56)61-50-27-14-13-18-42(50)34-39-58(61)69)51-29-17-31-57-60(51)52-28-15-16-30-55(52)68(57)48-25-11-4-12-26-48/h1-41H
InChIKeyKXFDVDRKRHDREG-UHFFFAOYSA-N
MW912.13 g/mol
LogP17.51
Rot. Bonds8

About 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

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 (PubChem CID 145381034) has the molecular formula C64H41N5S and a molecular weight of 912.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,N-diphenyl-4-[6-phenyl-2-[10-(9-phenylcarbazol-4-yl)benzo[c]carbazol-7-yl]thieno[3,2-d]pyrimidin-4-yl]aniline
PubChem CID145381034
Molecular FormulaC64H41N5S
Molecular Weight912.13 g/mol
Exact Mass911.31
IUPAC NameN,N-diphenyl-4-[6-phenyl-2-[10-(9-phenylcarbazol-4-yl)benzo[c]carbazol-7-yl]thieno[3,2-d]pyrimidin-4-yl]aniline
SMILESc1ccc(-c2cc3nc(-n4c5ccc(-c6cccc7c6c6ccccc6n7-c6ccccc6)cc5c5c6ccccc6ccc54)nc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3s2)cc1
InChIInChI=1S/C64H41N5S/c1-5-19-43(20-6-1)59-41-54-63(70-59)62(44-32-36-49(37-33-44)67(46-21-7-2-8-22-46)47-23-9-3-10-24-47)66-64(65-54)69-56-38-35-45(40-53(56)61-50-27-14-13-18-42(50)34-39-58(61)69)51-29-17-31-57-60(51)52-28-15-16-30-55(52)68(57)48-25-11-4-12-26-48/h1-41H
InChIKeyKXFDVDRKRHDREG-UHFFFAOYSA-N
XLogP17.51
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.13
LogP ≤ 517.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,9-diphenyl-7-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]thieno[2,3-f]quinazoline
CID 131998698
[7-(4,6-diphenylthieno[3,2-d]pyrimidin-2-yl)benzo[c]carbazol-10-yl]boronic acid
CID 169274888
7-[4-[4-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]quinazolin-2-yl]benzo[c]carbazole
CID 71109055
4-phenyl-2-[8-(9-phenylcarbazol-4-yl)benzo[a]carbazol-11-yl]thieno[3,2-d]pyrimidine
CID 145380951
N-phenyl-4-(7-phenylbenzo[c]carbazol-10-yl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 130265731
4,6-diphenyl-2-[8-(9-phenylcarbazol-4-yl)benzo[a]carbazol-11-yl]thieno[2,3-d]pyrimidine
CID 145380985
10-[9-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 138475136
7-(4-phenylquinazolin-2-yl)-10-(5-phenylthiophen-2-yl)benzo[c]carbazole
CID 122692460
5-[4-phenyl-6-(9-phenylcarbazol-4-yl)quinazolin-2-yl]benzo[b]carbazole
CID 139361444
4-[7-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)benzo[c]carbazol-10-yl]-N,N-diphenylaniline
CID 155485478
5-[4-(2-benzo[c]carbazol-7-ylquinazolin-4-yl)phenyl]-7-phenylbenzo[c]carbazole
CID 71109304
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc3nc(-n4c5ccc(-c6cccc7c6c6ccccc6n7-c6ccccc6)cc5c5c6ccccc6ccc54)nc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3s2)cc1.
What is the InChIKey of 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?
The InChIKey is KXFDVDRKRHDREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41N5S/c1-5-19-43(20-6-1)59-41-54-63(70-59)62(44-32-36-49(37-33-44)67(46-21-7-2-8-22-46)47-23-9-3-10-24-47)66-64(65-54)69-56-38-35-45(40-53(56)61-50-27-14-13-18-42(50)34-39-58(61)69)51-29-17-31-57-60(51)52-28-15-16-30-55(52)68(57)48-25-11-4-12-26-48/h1-41H.
What are the key properties of 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?
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 has a molecular weight of 912.13 g/mol, XLogP of 17.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145381034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).