8-[2-(22-phenyl-3-thia-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4(9),5,7,11,13,15(20),16,18-decaen-7-yl)carbazol-9-yl]-1,2-dihydro-[1]benzofuro[3,2-c]pyridine

C49H29N3OS — CID 130342770

IUPAC8-[2-(22-phenyl-3-thia-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4(9),5,7,11,13,15(20),16,18-decaen-7-yl)carbazol-9-yl]-1,2-dihydro-[1]benzofuro[3,2-c]pyridine
SMILESC1=Cc2oc3ccc(-n4c5ccccc5c5ccc(-c6ccc7sc8c(cc9ccc%10cccc%11c%10c9c8n%11-c8ccccc8)c7c6)cc54)cc3c2CN1
InChIInChI=1S/C49H29N3OS/c1-2-8-32(9-3-1)52-41-12-6-7-28-13-14-31-24-38-37-23-29(16-20-45(37)54-49(38)48(52)47(31)46(28)41)30-15-18-35-34-10-4-5-11-40(34)51(42(35)25-30)33-17-19-43-36(26-33)39-27-50-22-21-44(39)53-43/h1-26,50H,27H2
InChIKeyULMHTVVFFGIUIK-UHFFFAOYSA-N
MW707.86 g/mol
LogP13.33
Rot. Bonds3

About 8-[2-(22-phenyl-3-thia-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4(9),5,7,11,13,15(20),16,18-decaen-7-yl)carbazol-9-yl]-1,2-dihydro-[1]benzofuro[3,2-c]pyridine

8-[2-(22-phenyl-3-thia-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4(9),5,7,11,13,15(20),16,18-decaen-7-yl)carbazol-9-yl]-1,2-dihydro-[1]benzofuro[3,2-c]pyridine (PubChem CID 130342770) has the molecular formula C49H29N3OS and a molecular weight of 707.86 g/mol. Its IUPAC name is 8-[2-(22-phenyl-3-thia-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4(9),5,7,11,13,15(20),16,18-decaen-7-yl)carbazol-9-yl]-1,2-dihydro-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name8-[2-(22-phenyl-3-thia-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4(9),5,7,11,13,15(20),16,18-decaen-7-yl)carbazol-9-yl]-1,2-dihydro-[1]benzofuro[3,2-c]pyridine
PubChem CID130342770
Molecular FormulaC49H29N3OS
Molecular Weight707.86 g/mol
Exact Mass707.20
IUPAC Name8-[2-(22-phenyl-3-thia-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4(9),5,7,11,13,15(20),16,18-decaen-7-yl)carbazol-9-yl]-1,2-dihydro-[1]benzofuro[3,2-c]pyridine
SMILESC1=Cc2oc3ccc(-n4c5ccccc5c5ccc(-c6ccc7sc8c(cc9ccc%10cccc%11c%10c9c8n%11-c8ccccc8)c7c6)cc54)cc3c2CN1
InChIInChI=1S/C49H29N3OS/c1-2-8-32(9-3-1)52-41-12-6-7-28-13-14-31-24-38-37-23-29(16-20-45(37)54-49(38)48(52)47(31)46(28)41)30-15-18-35-34-10-4-5-11-40(34)51(42(35)25-30)33-17-19-43-36(26-33)39-27-50-22-21-44(39)53-43/h1-26,50H,27H2
InChIKeyULMHTVVFFGIUIK-UHFFFAOYSA-N
XLogP13.33
TPSA35.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.86
LogP ≤ 513.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[2-(22-phenyl-3-thia-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4(9),5,7,11,13,15(20),16,18-decaen-7-yl)carbazol-9-yl]-1,2-dihydro-[1]benzofuro[3,2-c]pyridine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[2-(22-phenyl-3-thia-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4(9),5,7,11,13,15(20),16,18-decaen-7-yl)carbazol-9-yl]-1,2-dihydro-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of 8-[2-(22-phenyl-3-thia-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4(9),5,7,11,13,15(20),16,18-decaen-7-yl)carbazol-9-yl]-1,2-dihydro-[1]benzofuro[3,2-c]pyridine (CID 130342770) is 8-[2-(22-phenyl-3-thia-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4(9),5,7,11,13,15(20),16,18-decaen-7-yl)carbazol-9-yl]-1,2-dihydro-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for 8-[2-(22-phenyl-3-thia-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4(9),5,7,11,13,15(20),16,18-decaen-7-yl)carbazol-9-yl]-1,2-dihydro-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for 8-[2-(22-phenyl-3-thia-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4(9),5,7,11,13,15(20),16,18-decaen-7-yl)carbazol-9-yl]-1,2-dihydro-[1]benzofuro[3,2-c]pyridine is C1=Cc2oc3ccc(-n4c5ccccc5c5ccc(-c6ccc7sc8c(cc9ccc%10cccc%11c%10c9c8n%11-c8ccccc8)c7c6)cc54)cc3c2CN1.
What is the InChIKey of 8-[2-(22-phenyl-3-thia-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4(9),5,7,11,13,15(20),16,18-decaen-7-yl)carbazol-9-yl]-1,2-dihydro-[1]benzofuro[3,2-c]pyridine?
The InChIKey is ULMHTVVFFGIUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3OS/c1-2-8-32(9-3-1)52-41-12-6-7-28-13-14-31-24-38-37-23-29(16-20-45(37)54-49(38)48(52)47(31)46(28)41)30-15-18-35-34-10-4-5-11-40(34)51(42(35)25-30)33-17-19-43-36(26-33)39-27-50-22-21-44(39)53-43/h1-26,50H,27H2.
What are the key properties of 8-[2-(22-phenyl-3-thia-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4(9),5,7,11,13,15(20),16,18-decaen-7-yl)carbazol-9-yl]-1,2-dihydro-[1]benzofuro[3,2-c]pyridine?
8-[2-(22-phenyl-3-thia-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4(9),5,7,11,13,15(20),16,18-decaen-7-yl)carbazol-9-yl]-1,2-dihydro-[1]benzofuro[3,2-c]pyridine has a molecular weight of 707.86 g/mol, XLogP of 13.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(22-phenyl-3-thia-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4(9),5,7,11,13,15(20),16,18-decaen-7-yl)carbazol-9-yl]-1,2-dihydro-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 130342770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).