11-(3-dibenzothiophen-4-ylcarbazol-9-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

C49H28N2S2 — CID 138513319

IUPAC11-(3-dibenzothiophen-4-ylcarbazol-9-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
SMILESc1ccc(-c2nc3ccccc3c3c2cc(-n2c4ccccc4c4cc(-c5cccc6c5sc5ccccc56)ccc42)c2sc4ccccc4c23)cc1
InChIInChI=1S/C49H28N2S2/c1-2-13-29(14-3-1)47-38-28-42(49-46(36-18-7-11-24-44(36)53-49)45(38)35-17-4-8-21-39(35)50-47)51-40-22-9-5-15-32(40)37-27-30(25-26-41(37)51)31-19-12-20-34-33-16-6-10-23-43(33)52-48(31)34/h1-28H
InChIKeyLHAWWTLINQNTDW-UHFFFAOYSA-N
MW708.91 g/mol
LogP14.55
Rot. Bonds3

About 11-(3-dibenzothiophen-4-ylcarbazol-9-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

11-(3-dibenzothiophen-4-ylcarbazol-9-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (PubChem CID 138513319) has the molecular formula C49H28N2S2 and a molecular weight of 708.91 g/mol. Its IUPAC name is 11-(3-dibenzothiophen-4-ylcarbazol-9-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

Molecular Properties

Compound Name11-(3-dibenzothiophen-4-ylcarbazol-9-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
PubChem CID138513319
Molecular FormulaC49H28N2S2
Molecular Weight708.91 g/mol
Exact Mass708.17
IUPAC Name11-(3-dibenzothiophen-4-ylcarbazol-9-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
SMILESc1ccc(-c2nc3ccccc3c3c2cc(-n2c4ccccc4c4cc(-c5cccc6c5sc5ccccc56)ccc42)c2sc4ccccc4c23)cc1
InChIInChI=1S/C49H28N2S2/c1-2-13-29(14-3-1)47-38-28-42(49-46(36-18-7-11-24-44(36)53-49)45(38)35-17-4-8-21-39(35)50-47)51-40-22-9-5-15-32(40)37-27-30(25-26-41(37)51)31-19-12-20-34-33-16-6-10-23-43(33)52-48(31)34/h1-28H
InChIKeyLHAWWTLINQNTDW-UHFFFAOYSA-N
XLogP14.55
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.91
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-(3-dibenzothiophen-4-ylcarbazol-9-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene with MolForge

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Related Compounds

11-[3-(9-naphthalen-1-ylcarbazol-3-yl)carbazol-9-yl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513304
14-phenyl-11-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513309
14-phenyl-11-[3-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)carbazol-9-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138512997
9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122464
3-dibenzothiophen-4-yl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole
CID 165005678
3-dibenzothiophen-4-yl-9-(2,6-diphenyl-4-pyridinyl)carbazole
CID 155793691
3-[4-(4-dibenzothiophen-4-ylphenyl)-2-phenylquinazolin-6-yl]-9-phenylcarbazole
CID 145159089
3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-phenylphenyl]carbazole
CID 71005186
3-dibenzothiophen-4-yl-9-(3,5-diphenylphenyl)carbazole
CID 118228376
3-dibenzothiophen-4-yl-9-[3-[1-(2-phenylphenyl)benzimidazol-2-yl]phenyl]carbazole
CID 67816856
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
10-dibenzothiophen-4-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 168730639

Frequently Asked Questions

What is the IUPAC name of 11-(3-dibenzothiophen-4-ylcarbazol-9-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
The IUPAC name of 11-(3-dibenzothiophen-4-ylcarbazol-9-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 138513319) is 11-(3-dibenzothiophen-4-ylcarbazol-9-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.
What is the SMILES notation for 11-(3-dibenzothiophen-4-ylcarbazol-9-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
The canonical SMILES for 11-(3-dibenzothiophen-4-ylcarbazol-9-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is c1ccc(-c2nc3ccccc3c3c2cc(-n2c4ccccc4c4cc(-c5cccc6c5sc5ccccc56)ccc42)c2sc4ccccc4c23)cc1.
What is the InChIKey of 11-(3-dibenzothiophen-4-ylcarbazol-9-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
The InChIKey is LHAWWTLINQNTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2S2/c1-2-13-29(14-3-1)47-38-28-42(49-46(36-18-7-11-24-44(36)53-49)45(38)35-17-4-8-21-39(35)50-47)51-40-22-9-5-15-32(40)37-27-30(25-26-41(37)51)31-19-12-20-34-33-16-6-10-23-43(33)52-48(31)34/h1-28H.
What are the key properties of 11-(3-dibenzothiophen-4-ylcarbazol-9-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
11-(3-dibenzothiophen-4-ylcarbazol-9-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene has a molecular weight of 708.91 g/mol, XLogP of 14.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-dibenzothiophen-4-ylcarbazol-9-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is sourced from PubChem (CID 138513319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).