[5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-carbazol-9-yl-3-methanimidoylphenyl]methanimine

C40H26N4 — CID 121307476

IUPAC[5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-carbazol-9-yl-3-methanimidoylphenyl]methanimine
SMILES[H]/N=C/c1cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)cc(/C=N/[H])c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C40H26N4/c41-23-27-21-29(22-28(24-42)40(27)44-34-15-7-5-13-32(34)33-14-6-8-16-35(33)44)43-36-19-17-25-9-1-3-11-30(25)38(36)39-31-12-4-2-10-26(31)18-20-37(39)43/h1-24,41-42H/b41-23+,42-24+
InChIKeyFAQHNZXAYUGYBZ-WAJJMWJGSA-N
MW562.68 g/mol
LogP10.18
Rot. Bonds4

About [5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-carbazol-9-yl-3-methanimidoylphenyl]methanimine

[5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-carbazol-9-yl-3-methanimidoylphenyl]methanimine (PubChem CID 121307476) has the molecular formula C40H26N4 and a molecular weight of 562.68 g/mol. Its IUPAC name is [5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-carbazol-9-yl-3-methanimidoylphenyl]methanimine.

Molecular Properties

Compound Name[5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-carbazol-9-yl-3-methanimidoylphenyl]methanimine
PubChem CID121307476
Molecular FormulaC40H26N4
Molecular Weight562.68 g/mol
Exact Mass562.22
IUPAC Name[5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-carbazol-9-yl-3-methanimidoylphenyl]methanimine
SMILES[H]/N=C/c1cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)cc(/C=N/[H])c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C40H26N4/c41-23-27-21-29(22-28(24-42)40(27)44-34-15-7-5-13-32(34)33-14-6-8-16-35(33)44)43-36-19-17-25-9-1-3-11-30(25)38(36)39-31-12-4-2-10-26(31)18-20-37(39)43/h1-24,41-42H/b41-23+,42-24+
InChIKeyFAQHNZXAYUGYBZ-WAJJMWJGSA-N
XLogP10.18
TPSA57.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-carbazol-9-yl-3-methanimidoylphenyl]methanimine with MolForge

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Related Compounds

[5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-3-methanimidoylphenyl]methanimine
CID 121307314
[2-carbazol-9-yl-4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-methanimidoylphenyl]methanimine
CID 121307478
3,4-bis(benzo[c]carbazol-7-yl)-5-methanimidoylbenzonitrile
CID 121307202
7-[3,5-dimethanimidoyl-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]phenyl]-N,N-diphenylbenzo[c]carbazol-10-amine
CID 121307247
7-(4-carbazol-9-ylphenyl)benzo[c]carbazole
CID 70836917
5-carbazol-9-yl-4-methanimidoyl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
CID 121307162
12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 59103404
2,5-bis(benzo[c]carbazol-7-yl)benzene-1,3-dicarbonitrile
CID 121328874
5-benzo[c]carbazol-7-ylbenzene-1,3-diol
CID 164835898
4-carbazol-9-yl-3-methanimidoyl-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile
CID 121307462
5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-carbazol-9-yl-3-isocyanobenzonitrile
CID 153462564
7-[4-(4-benzo[c]carbazol-7-ylphenyl)phenyl]benzo[c]carbazole
CID 20781618

Frequently Asked Questions

What is the IUPAC name of [5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-carbazol-9-yl-3-methanimidoylphenyl]methanimine?
The IUPAC name of [5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-carbazol-9-yl-3-methanimidoylphenyl]methanimine (CID 121307476) is [5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-carbazol-9-yl-3-methanimidoylphenyl]methanimine.
What is the SMILES notation for [5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-carbazol-9-yl-3-methanimidoylphenyl]methanimine?
The canonical SMILES for [5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-carbazol-9-yl-3-methanimidoylphenyl]methanimine is [H]/N=C/c1cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)cc(/C=N/[H])c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of [5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-carbazol-9-yl-3-methanimidoylphenyl]methanimine?
The InChIKey is FAQHNZXAYUGYBZ-WAJJMWJGSA-N. The full InChI is InChI=1S/C40H26N4/c41-23-27-21-29(22-28(24-42)40(27)44-34-15-7-5-13-32(34)33-14-6-8-16-35(33)44)43-36-19-17-25-9-1-3-11-30(25)38(36)39-31-12-4-2-10-26(31)18-20-37(39)43/h1-24,41-42H/b41-23+,42-24+.
What are the key properties of [5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-carbazol-9-yl-3-methanimidoylphenyl]methanimine?
[5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-carbazol-9-yl-3-methanimidoylphenyl]methanimine has a molecular weight of 562.68 g/mol, XLogP of 10.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-carbazol-9-yl-3-methanimidoylphenyl]methanimine is sourced from PubChem (CID 121307476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).