6-[3-(4,13-diazahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaen-12-yl)phenyl]-9-phenylcarbazole-2-carbonitrile

C49H28N4 — CID 129265783

IUPAC6-[3-(4,13-diazahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaen-12-yl)phenyl]-9-phenylcarbazole-2-carbonitrile
SMILESN#Cc1ccc2c3cc(-c4cccc(-c5nc6c7ccccc7c7ccccc7c6c6c5ccc5cccnc56)c4)ccc3n(-c3ccccc3)c2c1
InChIInChI=1S/C49H28N4/c50-29-30-19-22-38-42-28-33(21-24-43(42)53(44(38)26-30)35-13-2-1-3-14-35)32-10-8-11-34(27-32)47-41-23-20-31-12-9-25-51-48(31)46(41)45-39-17-6-4-15-36(39)37-16-5-7-18-40(37)49(45)52-47/h1-28H
InChIKeyNEBUVBKIRUWEHP-UHFFFAOYSA-N
MW672.79 g/mol
LogP12.55
Rot. Bonds3

About 6-[3-(4,13-diazahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaen-12-yl)phenyl]-9-phenylcarbazole-2-carbonitrile

6-[3-(4,13-diazahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaen-12-yl)phenyl]-9-phenylcarbazole-2-carbonitrile (PubChem CID 129265783) has the molecular formula C49H28N4 and a molecular weight of 672.79 g/mol. Its IUPAC name is 6-[3-(4,13-diazahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaen-12-yl)phenyl]-9-phenylcarbazole-2-carbonitrile.

Molecular Properties

Compound Name6-[3-(4,13-diazahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaen-12-yl)phenyl]-9-phenylcarbazole-2-carbonitrile
PubChem CID129265783
Molecular FormulaC49H28N4
Molecular Weight672.79 g/mol
Exact Mass672.23
IUPAC Name6-[3-(4,13-diazahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaen-12-yl)phenyl]-9-phenylcarbazole-2-carbonitrile
SMILESN#Cc1ccc2c3cc(-c4cccc(-c5nc6c7ccccc7c7ccccc7c6c6c5ccc5cccnc56)c4)ccc3n(-c3ccccc3)c2c1
InChIInChI=1S/C49H28N4/c50-29-30-19-22-38-42-28-33(21-24-43(42)53(44(38)26-30)35-13-2-1-3-14-35)32-10-8-11-34(27-32)47-41-23-20-31-12-9-25-51-48(31)46(41)45-39-17-6-4-15-36(39)37-16-5-7-18-40(37)49(45)52-47/h1-28H
InChIKeyNEBUVBKIRUWEHP-UHFFFAOYSA-N
XLogP12.55
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[3-(4,13-diazahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaen-12-yl)phenyl]-9-phenylcarbazole-2-carbonitrile with MolForge

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Related Compounds

9-phenyl-6-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)carbazole-3-carbonitrile
CID 129311459
9-[3-[3-(20-phenyl-5,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-10-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139575294
7-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile;6-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9-phenylcarbazole-3-carbonitrile;21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 159617545
6-(4-carbazol-9-ylphenyl)-9-phenylcarbazole-2-carbonitrile
CID 126690271
9-[3-[3-(20-phenyl-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139575308
10-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063815
10-[3-[3-[9-(3-benzo[h]quinolin-10-ylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzo[h]quinoline
CID 118003234
9-phenyl-6-[3-(9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)phenyl]carbazole-2-carbonitrile
CID 129088892
6-(4-benzo[c]acridin-5-ylphenyl)-9-phenylcarbazole-2-carbonitrile
CID 134169171
6-[4-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063849
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 159170044
4-[3-(4-cyanophenyl)-5-phenyl-8-[3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]pyrido[3,4-b]pyrazin-2-yl]benzonitrile
CID 134583137

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4,13-diazahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaen-12-yl)phenyl]-9-phenylcarbazole-2-carbonitrile?
The IUPAC name of 6-[3-(4,13-diazahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaen-12-yl)phenyl]-9-phenylcarbazole-2-carbonitrile (CID 129265783) is 6-[3-(4,13-diazahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaen-12-yl)phenyl]-9-phenylcarbazole-2-carbonitrile.
What is the SMILES notation for 6-[3-(4,13-diazahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaen-12-yl)phenyl]-9-phenylcarbazole-2-carbonitrile?
The canonical SMILES for 6-[3-(4,13-diazahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaen-12-yl)phenyl]-9-phenylcarbazole-2-carbonitrile is N#Cc1ccc2c3cc(-c4cccc(-c5nc6c7ccccc7c7ccccc7c6c6c5ccc5cccnc56)c4)ccc3n(-c3ccccc3)c2c1.
What is the InChIKey of 6-[3-(4,13-diazahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaen-12-yl)phenyl]-9-phenylcarbazole-2-carbonitrile?
The InChIKey is NEBUVBKIRUWEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N4/c50-29-30-19-22-38-42-28-33(21-24-43(42)53(44(38)26-30)35-13-2-1-3-14-35)32-10-8-11-34(27-32)47-41-23-20-31-12-9-25-51-48(31)46(41)45-39-17-6-4-15-36(39)37-16-5-7-18-40(37)49(45)52-47/h1-28H.
What are the key properties of 6-[3-(4,13-diazahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaen-12-yl)phenyl]-9-phenylcarbazole-2-carbonitrile?
6-[3-(4,13-diazahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaen-12-yl)phenyl]-9-phenylcarbazole-2-carbonitrile has a molecular weight of 672.79 g/mol, XLogP of 12.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4,13-diazahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaen-12-yl)phenyl]-9-phenylcarbazole-2-carbonitrile is sourced from PubChem (CID 129265783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).