11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]-9,10-dihydrobenzo[b][1]benzazepine

C40H34N2 — CID 144909917

IUPAC11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]-9,10-dihydrobenzo[b][1]benzazepine
SMILESC/C=C1/C=Cc2ccccc2N(c2ccc(-c3ccc(N4C5=C(C=CCC5)C=Cc5ccccc54)cc3)cc2)/C1=C/C
InChIInChI=1S/C40H34N2/c1-3-29-17-18-32-11-5-8-14-38(32)41(37(29)4-2)35-25-21-30(22-26-35)31-23-27-36(28-24-31)42-39-15-9-6-12-33(39)19-20-34-13-7-10-16-40(34)42/h3-9,11-15,17-28H,10,16H2,1-2H3/b29-3-,37-4+
InChIKeyDGGMGSNRJODHNG-HSTWPTLWSA-N
MW542.73 g/mol
LogP11.14
Rot. Bonds3

About 11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]-9,10-dihydrobenzo[b][1]benzazepine

11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]-9,10-dihydrobenzo[b][1]benzazepine (PubChem CID 144909917) has the molecular formula C40H34N2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]-9,10-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]-9,10-dihydrobenzo[b][1]benzazepine
PubChem CID144909917
Molecular FormulaC40H34N2
Molecular Weight542.73 g/mol
Exact Mass542.27
IUPAC Name11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]-9,10-dihydrobenzo[b][1]benzazepine
SMILESC/C=C1/C=Cc2ccccc2N(c2ccc(-c3ccc(N4C5=C(C=CCC5)C=Cc5ccccc54)cc3)cc2)/C1=C/C
InChIInChI=1S/C40H34N2/c1-3-29-17-18-32-11-5-8-14-38(32)41(37(29)4-2)35-25-21-30(22-26-35)31-23-27-36(28-24-31)42-39-15-9-6-12-33(39)19-20-34-13-7-10-16-40(34)42/h3-9,11-15,17-28H,10,16H2,1-2H3/b29-3-,37-4+
InChIKeyDGGMGSNRJODHNG-HSTWPTLWSA-N
XLogP11.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]benzo[b][1]benzazepine;ethane
CID 144775354
11-[9,10-ditert-butyl-6-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]benzo[b][1]benzazepine
CID 89090747
11-[6-[(E)-2-[7'-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-9,9'-spirobi[fluorene]-2'-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine
CID 89070967
11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine
CID 100915206
11-[9,9-dimethyl-7-[(E)-2-[7'-(3,4,7,8-tetrahydro-2H-quinolin-1-yl)spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]ethenyl]fluoren-2-yl]-9,10-dihydrobenzo[b][1]benzazepine
CID 89071716
11-[7'-[(E)-2-[9,9-dimethyl-7-(3,4,7,8-tetrahydro-2H-quinolin-1-yl)fluoren-2-yl]ethenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-9,10-dihydrobenzo[b][1]benzazepine
CID 89071992
5-(7,8-dihydrobenzo[b][1]benzazepin-11-yl)-17-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 70886157
11-phenylbenzo[b][1]benzazepine
CID 11514559
14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8,10,12,18-octaene
CID 130464664
10-[6-(9,9-dimethyl-3,4-dihydroacridin-10-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-9,9-dimethylacridine
CID 89111087
14-(4-methylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,8,10,12,15,17-octaene
CID 145097128
11-[4-[10-(4-benzo[b][1]benzazepin-11-ylphenyl)-2-tert-butylanthracen-9-yl]phenyl]benzo[b][1]benzazepine
CID 121444414

Frequently Asked Questions

What is the IUPAC name of 11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]-9,10-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]-9,10-dihydrobenzo[b][1]benzazepine (CID 144909917) is 11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]-9,10-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]-9,10-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]-9,10-dihydrobenzo[b][1]benzazepine is C/C=C1/C=Cc2ccccc2N(c2ccc(-c3ccc(N4C5=C(C=CCC5)C=Cc5ccccc54)cc3)cc2)/C1=C/C.
What is the InChIKey of 11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]-9,10-dihydrobenzo[b][1]benzazepine?
The InChIKey is DGGMGSNRJODHNG-HSTWPTLWSA-N. The full InChI is InChI=1S/C40H34N2/c1-3-29-17-18-32-11-5-8-14-38(32)41(37(29)4-2)35-25-21-30(22-26-35)31-23-27-36(28-24-31)42-39-15-9-6-12-33(39)19-20-34-13-7-10-16-40(34)42/h3-9,11-15,17-28H,10,16H2,1-2H3/b29-3-,37-4+.
What are the key properties of 11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]-9,10-dihydrobenzo[b][1]benzazepine?
11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]-9,10-dihydrobenzo[b][1]benzazepine has a molecular weight of 542.73 g/mol, XLogP of 11.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]-9,10-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 144909917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).