12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C65H40N4S — CID 155430582

IUPAC12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc(-c2ccccc2-c2nc(-c3ccccc3-c3ccccc3)nc(-c3ccc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)cc3-c3ccc4sc5ccccc5c4c3)n2)cc1
InChIInChI=1S/C65H40N4S/c1-3-17-41(18-4-1)49-25-11-13-28-52(49)63-66-64(53-29-14-12-26-50(53)42-19-5-2-6-20-42)68-65(67-63)54-33-32-48(40-55(54)47-31-34-62-58(37-47)51-27-15-16-30-61(51)70-62)69-59-38-45-23-9-7-21-43(45)35-56(59)57-36-44-22-8-10-24-46(44)39-60(57)69/h1-40H
InChIKeyOOWRATSZDODVPW-UHFFFAOYSA-N
MW909.13 g/mol
LogP17.65
Rot. Bonds7

About 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 155430582) has the molecular formula C65H40N4S and a molecular weight of 909.13 g/mol. Its IUPAC name is 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

Compound Name12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
PubChem CID155430582
Molecular FormulaC65H40N4S
Molecular Weight909.13 g/mol
Exact Mass908.30
IUPAC Name12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc(-c2ccccc2-c2nc(-c3ccccc3-c3ccccc3)nc(-c3ccc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)cc3-c3ccc4sc5ccccc5c4c3)n2)cc1
InChIInChI=1S/C65H40N4S/c1-3-17-41(18-4-1)49-25-11-13-28-52(49)63-66-64(53-29-14-12-26-50(53)42-19-5-2-6-20-42)68-65(67-63)54-33-32-48(40-55(54)47-31-34-62-58(37-47)51-27-15-16-30-61(51)70-62)69-59-38-45-23-9-7-21-43(45)35-56(59)57-36-44-22-8-10-24-46(44)39-60(57)69/h1-40H
InChIKeyOOWRATSZDODVPW-UHFFFAOYSA-N
XLogP17.65
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.13
LogP ≤ 517.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155474747
5-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole
CID 155430251
5-[3-dibenzothiophen-2-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430529
5-[4-[4,6-bis(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-3-ylphenyl]benzo[b]carbazole
CID 155430722
12-[3-dibenzothiophen-1-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155430828
5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole
CID 155430250
5-[3-dibenzofuran-1-yl-4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430579
5-[3-dibenzothiophen-1-yl-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430603
12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-phenylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155450501
5-[3-dibenzofuran-2-yl-4-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 155430641
5-[3-naphtho[2,3-b][1]benzothiol-1-yl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430752
5-[4-[4-[4-[2-[4-[4-[4-[4-(4-benzo[b]carbazol-5-yl-3-dibenzothiophen-2-ylphenyl)-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-4-phenylphenyl]phenyl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]benzo[b]carbazole
CID 163796934

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The IUPAC name of 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 155430582) is 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.
What is the SMILES notation for 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The canonical SMILES for 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is c1ccc(-c2ccccc2-c2nc(-c3ccccc3-c3ccccc3)nc(-c3ccc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)cc3-c3ccc4sc5ccccc5c4c3)n2)cc1.
What is the InChIKey of 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The InChIKey is OOWRATSZDODVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N4S/c1-3-17-41(18-4-1)49-25-11-13-28-52(49)63-66-64(53-29-14-12-26-50(53)42-19-5-2-6-20-42)68-65(67-63)54-33-32-48(40-55(54)47-31-34-62-58(37-47)51-27-15-16-30-61(51)70-62)69-59-38-45-23-9-7-21-43(45)35-56(59)57-36-44-22-8-10-24-46(44)39-60(57)69/h1-40H.
What are the key properties of 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 909.13 g/mol, XLogP of 17.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 155430582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).