21-(3-dibenzothiophen-4-ylphenyl)-10-phenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

C43H26N2S — CID 129124530

IUPAC21-(3-dibenzothiophen-4-ylphenyl)-10-phenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
SMILESc1ccc(-n2c3ccccc3c3cc4c(-c5cccc(-c6cccc7c6sc6ccccc67)c5)nc5ccccc5c4cc32)cc1
InChIInChI=1S/C43H26N2S/c1-2-14-29(15-3-1)45-39-22-8-5-17-32(39)36-25-37-35(26-40(36)45)31-16-4-7-21-38(31)44-42(37)28-13-10-12-27(24-28)30-19-11-20-34-33-18-6-9-23-41(33)46-43(30)34/h1-26H
InChIKeyAFENMOQHSKXHIQ-UHFFFAOYSA-N
MW602.76 g/mol
LogP12.19
Rot. Bonds3

About 21-(3-dibenzothiophen-4-ylphenyl)-10-phenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

21-(3-dibenzothiophen-4-ylphenyl)-10-phenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (PubChem CID 129124530) has the molecular formula C43H26N2S and a molecular weight of 602.76 g/mol. Its IUPAC name is 21-(3-dibenzothiophen-4-ylphenyl)-10-phenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

Molecular Properties

Compound Name21-(3-dibenzothiophen-4-ylphenyl)-10-phenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
PubChem CID129124530
Molecular FormulaC43H26N2S
Molecular Weight602.76 g/mol
Exact Mass602.18
IUPAC Name21-(3-dibenzothiophen-4-ylphenyl)-10-phenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
SMILESc1ccc(-n2c3ccccc3c3cc4c(-c5cccc(-c6cccc7c6sc6ccccc67)c5)nc5ccccc5c4cc32)cc1
InChIInChI=1S/C43H26N2S/c1-2-14-29(15-3-1)45-39-22-8-5-17-32(39)36-25-37-35(26-40(36)45)31-16-4-7-21-38(31)44-42(37)28-13-10-12-27(24-28)30-19-11-20-34-33-18-6-9-23-41(33)46-43(30)34/h1-26H
InChIKeyAFENMOQHSKXHIQ-UHFFFAOYSA-N
XLogP12.19
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.76
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 21-(3-dibenzothiophen-4-ylphenyl)-10-phenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene with MolForge

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Related Compounds

10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 129122143
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene
CID 160929281
5-(4-dibenzothiophen-4-ylphenyl)-7-phenyl-2-(3-phenylphenyl)indolo[2,3-b]carbazole
CID 126579925
9-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]carbazole
CID 67121574
9-(3-dibenzothiophen-4-ylphenyl)carbazole
CID 139307554
5-(4-dibenzothiophen-4-ylphenyl)-11-(2-phenylphenyl)indolo[3,2-b]carbazole
CID 126580053
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]aniline
CID 66585174
3-[4-(4-dibenzothiophen-4-ylphenyl)-2-phenylquinazolin-6-yl]-9-phenylcarbazole
CID 145159089
2-dibenzothiophen-4-yl-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 129087238
10-phenyl-14-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129122750
3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 129065103
9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]carbazole;9-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]carbazole;9-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]carbazole;9-[3-[3-dibenzothiophen-4-yl-5-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 158652173

Frequently Asked Questions

What is the IUPAC name of 21-(3-dibenzothiophen-4-ylphenyl)-10-phenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?
The IUPAC name of 21-(3-dibenzothiophen-4-ylphenyl)-10-phenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (CID 129124530) is 21-(3-dibenzothiophen-4-ylphenyl)-10-phenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.
What is the SMILES notation for 21-(3-dibenzothiophen-4-ylphenyl)-10-phenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?
The canonical SMILES for 21-(3-dibenzothiophen-4-ylphenyl)-10-phenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is c1ccc(-n2c3ccccc3c3cc4c(-c5cccc(-c6cccc7c6sc6ccccc67)c5)nc5ccccc5c4cc32)cc1.
What is the InChIKey of 21-(3-dibenzothiophen-4-ylphenyl)-10-phenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?
The InChIKey is AFENMOQHSKXHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2S/c1-2-14-29(15-3-1)45-39-22-8-5-17-32(39)36-25-37-35(26-40(36)45)31-16-4-7-21-38(31)44-42(37)28-13-10-12-27(24-28)30-19-11-20-34-33-18-6-9-23-41(33)46-43(30)34/h1-26H.
What are the key properties of 21-(3-dibenzothiophen-4-ylphenyl)-10-phenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?
21-(3-dibenzothiophen-4-ylphenyl)-10-phenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene has a molecular weight of 602.76 g/mol, XLogP of 12.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(3-dibenzothiophen-4-ylphenyl)-10-phenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 129124530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).