20-(1-benzothiophen-3-yl)-10,16,18-triphenyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene

C46H29NS — CID 90310209

IUPAC20-(1-benzothiophen-3-yl)-10,16,18-triphenyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
SMILESc1ccc(-c2cc(-c3ccccc3)c3c(-c4csc5ccccc45)cc4cc5c6ccccc6n(-c6ccccc6)c5cc4c3c2)cc1
InChIInChI=1S/C46H29NS/c1-4-14-30(15-5-1)32-24-38(31-16-6-2-7-17-31)46-40(25-32)37-28-44-39(35-20-10-12-22-43(35)47(44)34-18-8-3-9-19-34)26-33(37)27-41(46)42-29-48-45-23-13-11-21-36(42)45/h1-29H
InChIKeyZONTWDHLLMHFHM-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.31
Rot. Bonds4

About 20-(1-benzothiophen-3-yl)-10,16,18-triphenyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene

20-(1-benzothiophen-3-yl)-10,16,18-triphenyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene (PubChem CID 90310209) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is 20-(1-benzothiophen-3-yl)-10,16,18-triphenyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene.

Molecular Properties

Compound Name20-(1-benzothiophen-3-yl)-10,16,18-triphenyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
PubChem CID90310209
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC Name20-(1-benzothiophen-3-yl)-10,16,18-triphenyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
SMILESc1ccc(-c2cc(-c3ccccc3)c3c(-c4csc5ccccc45)cc4cc5c6ccccc6n(-c6ccccc6)c5cc4c3c2)cc1
InChIInChI=1S/C46H29NS/c1-4-14-30(15-5-1)32-24-38(31-16-6-2-7-17-31)46-40(25-32)37-28-44-39(35-20-10-12-22-43(35)47(44)34-18-8-3-9-19-34)26-33(37)27-41(46)42-29-48-45-23-13-11-21-36(42)45/h1-29H
InChIKeyZONTWDHLLMHFHM-UHFFFAOYSA-N
XLogP13.31
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 20-(1-benzothiophen-3-yl)-10,16,18-triphenyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene with MolForge

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Related Compounds

10-phenyl-20-(9-phenylcarbazol-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 90310187
9-phenyl-3-[1-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazole
CID 158654712
3-dibenzothiophen-2-yl-9-[4-(8-phenylfluoranthen-3-yl)phenyl]carbazole
CID 71291327
3,9-diphenyl-6-[3-(9-phenylcarbazol-3-yl)-5-(4-phenylphenyl)phenyl]carbazole
CID 122492191
5-phenyl-11-[4-(4-phenylphenyl)phenyl]indolo[3,2-b]carbazole
CID 142356573
9-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene
CID 134300978
3,6-bis(1-benzothiophen-4-yl)-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 121316442
9-phenyl-2-[3-phenyl-5-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 129225606
3,9-diphenyl-2-(9-phenylcarbazol-3-yl)carbazole
CID 90321526
20-[9-(3,5-diphenylphenyl)carbazol-3-yl]-10-(4-fluorophenyl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 90310204
2-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3,9-diphenyl-6-(9-phenylcarbazol-2-yl)carbazole;9-phenyl-3-(9-phenylcarbazol-2-yl)-6-(4-phenylphenyl)carbazole
CID 161163873
10-(9-phenylcarbazol-3-yl)-7-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 160787122

Frequently Asked Questions

What is the IUPAC name of 20-(1-benzothiophen-3-yl)-10,16,18-triphenyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene?
The IUPAC name of 20-(1-benzothiophen-3-yl)-10,16,18-triphenyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene (CID 90310209) is 20-(1-benzothiophen-3-yl)-10,16,18-triphenyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene.
What is the SMILES notation for 20-(1-benzothiophen-3-yl)-10,16,18-triphenyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene?
The canonical SMILES for 20-(1-benzothiophen-3-yl)-10,16,18-triphenyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene is c1ccc(-c2cc(-c3ccccc3)c3c(-c4csc5ccccc45)cc4cc5c6ccccc6n(-c6ccccc6)c5cc4c3c2)cc1.
What is the InChIKey of 20-(1-benzothiophen-3-yl)-10,16,18-triphenyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene?
The InChIKey is ZONTWDHLLMHFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-4-14-30(15-5-1)32-24-38(31-16-6-2-7-17-31)46-40(25-32)37-28-44-39(35-20-10-12-22-43(35)47(44)34-18-8-3-9-19-34)26-33(37)27-41(46)42-29-48-45-23-13-11-21-36(42)45/h1-29H.
What are the key properties of 20-(1-benzothiophen-3-yl)-10,16,18-triphenyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene?
20-(1-benzothiophen-3-yl)-10,16,18-triphenyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene has a molecular weight of 627.81 g/mol, XLogP of 13.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(1-benzothiophen-3-yl)-10,16,18-triphenyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene is sourced from PubChem (CID 90310209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).