11-(5-benzo[b][1]benzazepin-11-yl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),16,18-decaen-18-yl)benzo[b][1]benzazepine

C50H32N2S2 — CID 70923119

IUPAC11-(5-benzo[b][1]benzazepin-11-yl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),16,18-decaen-18-yl)benzo[b][1]benzazepine
SMILESC1=CC2c3c(cc4c5c(cccc35)Sc3cc(N5c6ccccc6C=Cc6ccccc65)ccc3-4)SC2C=C1N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C50H32N2S2/c1-5-15-41-31(10-1)20-21-32-11-2-6-16-42(32)51(41)35-24-26-37-40-30-48-49(39-14-9-19-45(50(39)40)53-46(37)28-35)38-27-25-36(29-47(38)54-48)52-43-17-7-3-12-33(43)22-23-34-13-4-8-18-44(34)52/h1-30,38,47H
InChIKeyPHISJLZINIYDNA-UHFFFAOYSA-N
MW724.95 g/mol
LogP14.26
Rot. Bonds2

About 11-(5-benzo[b][1]benzazepin-11-yl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),16,18-decaen-18-yl)benzo[b][1]benzazepine

11-(5-benzo[b][1]benzazepin-11-yl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),16,18-decaen-18-yl)benzo[b][1]benzazepine (PubChem CID 70923119) has the molecular formula C50H32N2S2 and a molecular weight of 724.95 g/mol. Its IUPAC name is 11-(5-benzo[b][1]benzazepin-11-yl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),16,18-decaen-18-yl)benzo[b][1]benzazepine.

Molecular Properties

Compound Name11-(5-benzo[b][1]benzazepin-11-yl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),16,18-decaen-18-yl)benzo[b][1]benzazepine
PubChem CID70923119
Molecular FormulaC50H32N2S2
Molecular Weight724.95 g/mol
Exact Mass724.20
IUPAC Name11-(5-benzo[b][1]benzazepin-11-yl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),16,18-decaen-18-yl)benzo[b][1]benzazepine
SMILESC1=CC2c3c(cc4c5c(cccc35)Sc3cc(N5c6ccccc6C=Cc6ccccc65)ccc3-4)SC2C=C1N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C50H32N2S2/c1-5-15-41-31(10-1)20-21-32-11-2-6-16-42(32)51(41)35-24-26-37-40-30-48-49(39-14-9-19-45(50(39)40)53-46(37)28-35)38-27-25-36(29-47(38)54-48)52-43-17-7-3-12-33(43)22-23-34-13-4-8-18-44(34)52/h1-30,38,47H
InChIKeyPHISJLZINIYDNA-UHFFFAOYSA-N
XLogP14.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.95
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-(5-benzo[b][1]benzazepin-11-yl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),16,18-decaen-18-yl)benzo[b][1]benzazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(5-benzo[b][1]benzazepin-11-yl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),16,18-decaen-18-yl)benzo[b][1]benzazepine?
The IUPAC name of 11-(5-benzo[b][1]benzazepin-11-yl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),16,18-decaen-18-yl)benzo[b][1]benzazepine (CID 70923119) is 11-(5-benzo[b][1]benzazepin-11-yl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),16,18-decaen-18-yl)benzo[b][1]benzazepine.
What is the SMILES notation for 11-(5-benzo[b][1]benzazepin-11-yl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),16,18-decaen-18-yl)benzo[b][1]benzazepine?
The canonical SMILES for 11-(5-benzo[b][1]benzazepin-11-yl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),16,18-decaen-18-yl)benzo[b][1]benzazepine is C1=CC2c3c(cc4c5c(cccc35)Sc3cc(N5c6ccccc6C=Cc6ccccc65)ccc3-4)SC2C=C1N1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of 11-(5-benzo[b][1]benzazepin-11-yl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),16,18-decaen-18-yl)benzo[b][1]benzazepine?
The InChIKey is PHISJLZINIYDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2S2/c1-5-15-41-31(10-1)20-21-32-11-2-6-16-42(32)51(41)35-24-26-37-40-30-48-49(39-14-9-19-45(50(39)40)53-46(37)28-35)38-27-25-36(29-47(38)54-48)52-43-17-7-3-12-33(43)22-23-34-13-4-8-18-44(34)52/h1-30,38,47H.
What are the key properties of 11-(5-benzo[b][1]benzazepin-11-yl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),16,18-decaen-18-yl)benzo[b][1]benzazepine?
11-(5-benzo[b][1]benzazepin-11-yl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),16,18-decaen-18-yl)benzo[b][1]benzazepine has a molecular weight of 724.95 g/mol, XLogP of 14.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(5-benzo[b][1]benzazepin-11-yl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),16,18-decaen-18-yl)benzo[b][1]benzazepine is sourced from PubChem (CID 70923119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).