5-[7-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole

C65H39N5S — CID 155039948

IUPAC5-[7-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole
SMILESc1ccc(-c2cccc(-c3nc(-c4cc(-n5c6ccccc6c6cc7ccccc7cc65)cc5sc6c7ccccc7ccc6c45)nc(-c4cccc5c4c4ccccc4n5-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C65H39N5S/c1-3-17-40(18-4-1)42-22-15-23-45(35-42)63-66-64(52-29-16-32-57-60(52)50-28-12-14-31-56(50)69(57)46-24-5-2-6-25-46)68-65(67-63)54-38-47(39-59-61(54)51-34-33-41-19-9-10-26-48(41)62(51)71-59)70-55-30-13-11-27-49(55)53-36-43-20-7-8-21-44(43)37-58(53)70/h1-39H
InChIKeyUUUULHRATSBYIK-UHFFFAOYSA-N
MW922.13 g/mol
LogP17.41
Rot. Bonds6

About 5-[7-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole

5-[7-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole (PubChem CID 155039948) has the molecular formula C65H39N5S and a molecular weight of 922.13 g/mol. Its IUPAC name is 5-[7-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[7-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole
PubChem CID155039948
Molecular FormulaC65H39N5S
Molecular Weight922.13 g/mol
Exact Mass921.29
IUPAC Name5-[7-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole
SMILESc1ccc(-c2cccc(-c3nc(-c4cc(-n5c6ccccc6c6cc7ccccc7cc65)cc5sc6c7ccccc7ccc6c45)nc(-c4cccc5c4c4ccccc4n5-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C65H39N5S/c1-3-17-40(18-4-1)42-22-15-23-45(35-42)63-66-64(52-29-16-32-57-60(52)50-28-12-14-31-56(50)69(57)46-24-5-2-6-25-46)68-65(67-63)54-38-47(39-59-61(54)51-34-33-41-19-9-10-26-48(41)62(51)71-59)70-55-30-13-11-27-49(55)53-36-43-20-7-8-21-44(43)37-58(53)70/h1-39H
InChIKeyUUUULHRATSBYIK-UHFFFAOYSA-N
XLogP17.41
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.13
LogP ≤ 517.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621071
5-[3-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621946
5-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]benzo[b]carbazole
CID 170412427
5-[8-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzothiol-7-yl]benzo[b]carbazole
CID 155035114
5-[1-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole
CID 155039621
5-[4-[4-naphthalen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621051
5-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]benzo[b]carbazole
CID 163929950
5-[1-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]benzo[b]carbazole
CID 161186460
5-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole;5-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole;5-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 161196328
5-[1-[4-naphthalen-2-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-3-yl]benzo[b]carbazole
CID 164714605
5-[3-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]benzo[b]carbazole
CID 167347971
12-[4-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 166916053

Frequently Asked Questions

What is the IUPAC name of 5-[7-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole?
The IUPAC name of 5-[7-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole (CID 155039948) is 5-[7-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[7-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole?
The canonical SMILES for 5-[7-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole is c1ccc(-c2cccc(-c3nc(-c4cc(-n5c6ccccc6c6cc7ccccc7cc65)cc5sc6c7ccccc7ccc6c45)nc(-c4cccc5c4c4ccccc4n5-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 5-[7-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole?
The InChIKey is UUUULHRATSBYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H39N5S/c1-3-17-40(18-4-1)42-22-15-23-45(35-42)63-66-64(52-29-16-32-57-60(52)50-28-12-14-31-56(50)69(57)46-24-5-2-6-25-46)68-65(67-63)54-38-47(39-59-61(54)51-34-33-41-19-9-10-26-48(41)62(51)71-59)70-55-30-13-11-27-49(55)53-36-43-20-7-8-21-44(43)37-58(53)70/h1-39H.
What are the key properties of 5-[7-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole?
5-[7-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole has a molecular weight of 922.13 g/mol, XLogP of 17.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[4-(9-phenylcarbazol-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzothiol-9-yl]benzo[b]carbazole is sourced from PubChem (CID 155039948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).