11-(16-benzo[b][1]benzazepin-11-yl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaen-5-yl)benzo[b][1]benzazepine

C50H30N2S2 — CID 59181840

IUPAC11-(16-benzo[b][1]benzazepin-11-yl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaen-5-yl)benzo[b][1]benzazepine
SMILESC1=Cc2ccccc2N(c2ccc3c(c2)Sc2ccc4c5c(ccc-3c25)-c2ccc(N3c5ccccc5C=Cc5ccccc53)cc2S4)c2ccccc21
InChIInChI=1S/C50H30N2S2/c1-5-13-41-31(9-1)17-18-32-10-2-6-14-42(32)51(41)35-21-23-37-39-25-26-40-38-24-22-36(30-48(38)54-46-28-27-45(49(39)50(40)46)53-47(37)29-35)52-43-15-7-3-11-33(43)19-20-34-12-4-8-16-44(34)52/h1-30H
InChIKeyKKWRIGQLBGJQNT-UHFFFAOYSA-N
MW722.94 g/mol
LogP15.01
Rot. Bonds2

About 11-(16-benzo[b][1]benzazepin-11-yl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaen-5-yl)benzo[b][1]benzazepine

11-(16-benzo[b][1]benzazepin-11-yl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaen-5-yl)benzo[b][1]benzazepine (PubChem CID 59181840) has the molecular formula C50H30N2S2 and a molecular weight of 722.94 g/mol. Its IUPAC name is 11-(16-benzo[b][1]benzazepin-11-yl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaen-5-yl)benzo[b][1]benzazepine.

Molecular Properties

Compound Name11-(16-benzo[b][1]benzazepin-11-yl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaen-5-yl)benzo[b][1]benzazepine
PubChem CID59181840
Molecular FormulaC50H30N2S2
Molecular Weight722.94 g/mol
Exact Mass722.19
IUPAC Name11-(16-benzo[b][1]benzazepin-11-yl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaen-5-yl)benzo[b][1]benzazepine
SMILESC1=Cc2ccccc2N(c2ccc3c(c2)Sc2ccc4c5c(ccc-3c25)-c2ccc(N3c5ccccc5C=Cc5ccccc53)cc2S4)c2ccccc21
InChIInChI=1S/C50H30N2S2/c1-5-13-41-31(9-1)17-18-32-10-2-6-14-42(32)51(41)35-21-23-37-39-25-26-40-38-24-22-36(30-48(38)54-46-28-27-45(49(39)50(40)46)53-47(37)29-35)52-43-15-7-3-11-33(43)19-20-34-12-4-8-16-44(34)52/h1-30H
InChIKeyKKWRIGQLBGJQNT-UHFFFAOYSA-N
XLogP15.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.94
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-(16-benzo[b][1]benzazepin-11-yl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaen-5-yl)benzo[b][1]benzazepine with MolForge

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Related Compounds

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
11-phenylbenzo[b][1]benzazepine
CID 11514559
11-[4-[5-(4-benzo[b][1]benzazepin-11-ylphenyl)benzo[c]phenanthren-8-yl]phenyl]benzo[b][1]benzazepine
CID 59282155
10-(6-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 141449755
11-(21-benzo[b][1]benzazepin-11-yl-3,3,24,24-tetramethyl-3,24-disilahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-6-yl)benzo[b][1]benzazepine
CID 59181668
11-[6-benzo[b][1]benzazepin-11-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]benzo[b][1]benzazepine
CID 59220256
5,16-dimethyl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene
CID 70923107
(3-benzo[b][1]benzazepin-11-ylphenyl)methanol
CID 139983919
11-(5-benzo[b][1]benzazepin-11-yl-8,8,21,21-tetramethyl-18-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaenyl)benzo[b][1]benzazepine
CID 59182251
11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine
CID 100915206
2-(10-methylphenothiazin-3-yl)isoindole-1,3-dione
CID 15561068
11-[4-[5-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)benzo[c]phenanthren-8-yl]naphthalen-1-yl]benzo[b][1]benzazepine
CID 59282453

Frequently Asked Questions

What is the IUPAC name of 11-(16-benzo[b][1]benzazepin-11-yl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaen-5-yl)benzo[b][1]benzazepine?
The IUPAC name of 11-(16-benzo[b][1]benzazepin-11-yl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaen-5-yl)benzo[b][1]benzazepine (CID 59181840) is 11-(16-benzo[b][1]benzazepin-11-yl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaen-5-yl)benzo[b][1]benzazepine.
What is the SMILES notation for 11-(16-benzo[b][1]benzazepin-11-yl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaen-5-yl)benzo[b][1]benzazepine?
The canonical SMILES for 11-(16-benzo[b][1]benzazepin-11-yl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaen-5-yl)benzo[b][1]benzazepine is C1=Cc2ccccc2N(c2ccc3c(c2)Sc2ccc4c5c(ccc-3c25)-c2ccc(N3c5ccccc5C=Cc5ccccc53)cc2S4)c2ccccc21.
What is the InChIKey of 11-(16-benzo[b][1]benzazepin-11-yl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaen-5-yl)benzo[b][1]benzazepine?
The InChIKey is KKWRIGQLBGJQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2S2/c1-5-13-41-31(9-1)17-18-32-10-2-6-14-42(32)51(41)35-21-23-37-39-25-26-40-38-24-22-36(30-48(38)54-46-28-27-45(49(39)50(40)46)53-47(37)29-35)52-43-15-7-3-11-33(43)19-20-34-12-4-8-16-44(34)52/h1-30H.
What are the key properties of 11-(16-benzo[b][1]benzazepin-11-yl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaen-5-yl)benzo[b][1]benzazepine?
11-(16-benzo[b][1]benzazepin-11-yl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaen-5-yl)benzo[b][1]benzazepine has a molecular weight of 722.94 g/mol, XLogP of 15.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(16-benzo[b][1]benzazepin-11-yl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaen-5-yl)benzo[b][1]benzazepine is sourced from PubChem (CID 59181840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).