2,8-bis[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]dibenzothiophene 5,5-dioxide

C60H34N2O2S — CID 121286303

IUPAC2,8-bis[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccc(-c3ccc(-c4cc5c6ccccc6n6c7ccccc7c(c4)c56)cc3)cc2-c2cc(-c3ccc(-c4cc5c6ccccc6n6c7ccccc7c(c4)c56)cc3)ccc21
InChIInChI=1S/C60H34N2O2S/c63-65(64)57-27-25-39(35-17-21-37(22-18-35)41-31-49-43-9-1-5-13-53(43)61-54-14-6-2-10-44(54)50(32-41)59(49)61)29-47(57)48-30-40(26-28-58(48)65)36-19-23-38(24-20-36)42-33-51-45-11-3-7-15-55(45)62-56-16-8-4-12-46(56)52(34-42)60(51)62/h1-34H
InChIKeyURYQIDCZEKBJLK-UHFFFAOYSA-N
MW847.01 g/mol
LogP15.47
Rot. Bonds4

About 2,8-bis[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]dibenzothiophene 5,5-dioxide

2,8-bis[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]dibenzothiophene 5,5-dioxide (PubChem CID 121286303) has the molecular formula C60H34N2O2S and a molecular weight of 847.01 g/mol. Its IUPAC name is 2,8-bis[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]dibenzothiophene 5,5-dioxide.

Molecular Properties

Compound Name2,8-bis[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]dibenzothiophene 5,5-dioxide
PubChem CID121286303
Molecular FormulaC60H34N2O2S
Molecular Weight847.01 g/mol
Exact Mass846.23
IUPAC Name2,8-bis[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccc(-c3ccc(-c4cc5c6ccccc6n6c7ccccc7c(c4)c56)cc3)cc2-c2cc(-c3ccc(-c4cc5c6ccccc6n6c7ccccc7c(c4)c56)cc3)ccc21
InChIInChI=1S/C60H34N2O2S/c63-65(64)57-27-25-39(35-17-21-37(22-18-35)41-31-49-43-9-1-5-13-53(43)61-54-14-6-2-10-44(54)50(32-41)59(49)61)29-47(57)48-30-40(26-28-58(48)65)36-19-23-38(24-20-36)42-33-51-45-11-3-7-15-55(45)62-56-16-8-4-12-46(56)52(34-42)60(51)62/h1-34H
InChIKeyURYQIDCZEKBJLK-UHFFFAOYSA-N
XLogP15.47
TPSA42.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.01
LogP ≤ 515.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,8-bis[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]dibenzothiophene 5,5-dioxide 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

4-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5,5-dioxodibenzothiophen-2-yl]-N,N-diphenylaniline
CID 121286346
5,10-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 162740169
10-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 152828281
2-[3-(3-phenylcarbazol-9-yl)phenyl]-8-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]dibenzothiophene 5,5-dioxide
CID 138690757
2,8-bis(2-carbazol-9-ylphenyl)dibenzothiophene 5,5-dioxide
CID 135252120
10,15-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-19-one
CID 146620445
11,23-di(triphenylen-2-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene
CID 171595238
10-[4-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 121286300
5-[3-(3-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 158643632
10-dibenzothiophen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 135298403
N-[4-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]phenyl]phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
CID 71251507
5-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]sulfanylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 130316054

Frequently Asked Questions

What is the IUPAC name of 2,8-bis[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]dibenzothiophene 5,5-dioxide?
The IUPAC name of 2,8-bis[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]dibenzothiophene 5,5-dioxide (CID 121286303) is 2,8-bis[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]dibenzothiophene 5,5-dioxide.
What is the SMILES notation for 2,8-bis[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]dibenzothiophene 5,5-dioxide?
The canonical SMILES for 2,8-bis[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]dibenzothiophene 5,5-dioxide is O=S1(=O)c2ccc(-c3ccc(-c4cc5c6ccccc6n6c7ccccc7c(c4)c56)cc3)cc2-c2cc(-c3ccc(-c4cc5c6ccccc6n6c7ccccc7c(c4)c56)cc3)ccc21.
What is the InChIKey of 2,8-bis[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]dibenzothiophene 5,5-dioxide?
The InChIKey is URYQIDCZEKBJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34N2O2S/c63-65(64)57-27-25-39(35-17-21-37(22-18-35)41-31-49-43-9-1-5-13-53(43)61-54-14-6-2-10-44(54)50(32-41)59(49)61)29-47(57)48-30-40(26-28-58(48)65)36-19-23-38(24-20-36)42-33-51-45-11-3-7-15-55(45)62-56-16-8-4-12-46(56)52(34-42)60(51)62/h1-34H.
What are the key properties of 2,8-bis[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]dibenzothiophene 5,5-dioxide?
2,8-bis[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]dibenzothiophene 5,5-dioxide has a molecular weight of 847.01 g/mol, XLogP of 15.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 121286303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).