9-[3-isocyano-5-[3-(20-phenyl-3,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile

C49H28N6 — CID 153437521

IUPAC9-[3-isocyano-5-[3-(20-phenyl-3,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cc(-c2cccc(-n3c4cccnc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)c2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C49H28N6/c1-51-34-26-33(28-37(29-34)53-43-17-7-6-16-39(43)42-25-31(30-50)20-23-45(42)53)32-11-9-14-36(27-32)55-46-19-10-24-52-47(46)41-22-21-40-38-15-5-8-18-44(38)54(48(40)49(41)55)35-12-3-2-4-13-35/h2-29H
InChIKeyKFIVYXGSWSEXRQ-UHFFFAOYSA-N
MW700.81 g/mol
LogP12.46
Rot. Bonds4

About 9-[3-isocyano-5-[3-(20-phenyl-3,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile

9-[3-isocyano-5-[3-(20-phenyl-3,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 153437521) has the molecular formula C49H28N6 and a molecular weight of 700.81 g/mol. Its IUPAC name is 9-[3-isocyano-5-[3-(20-phenyl-3,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-isocyano-5-[3-(20-phenyl-3,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID153437521
Molecular FormulaC49H28N6
Molecular Weight700.81 g/mol
Exact Mass700.24
IUPAC Name9-[3-isocyano-5-[3-(20-phenyl-3,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cc(-c2cccc(-n3c4cccnc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)c2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C49H28N6/c1-51-34-26-33(28-37(29-34)53-43-17-7-6-16-39(43)42-25-31(30-50)20-23-45(42)53)32-11-9-14-36(27-32)55-46-19-10-24-52-47(46)41-22-21-40-38-15-5-8-18-44(38)54(48(40)49(41)55)35-12-3-2-4-13-35/h2-29H
InChIKeyKFIVYXGSWSEXRQ-UHFFFAOYSA-N
XLogP12.46
TPSA55.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.81
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[3-isocyano-5-[3-(20-phenyl-3,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile with MolForge

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Related Compounds

3-(3-isocyanocarbazol-9-yl)-5-[3-(9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]benzonitrile
CID 153437513
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-carbazol-9-yl-5-isocyanophenyl)phenyl]-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-nonaene
CID 153437444
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
9-[3-[3-(9-isocyano-5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822760
3-(2-carbazol-9-ylcarbazol-9-yl)-5-[3-isocyano-5-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(2-carbazol-9-yl-6-isocyanocarbazol-9-yl)-5-(3-carbazol-9-yl-5-isocyanophenyl)benzonitrile;9-[9-[3-(3-carbazol-9-yl-5-isocyanophenyl)-5-cyanophenyl]carbazol-2-yl]carbazole-3-carbonitrile;9-[9-[3-(3-carbazol-9-ylphenyl)-5-cyanophenyl]carbazol-2-yl]carbazole-3-carbonitrile
CID 159502999
9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]phenyl]carbazole-3-carbonitrile
CID 170522027
9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140823063
9-[3-cyano-5-[3-(20-thia-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139574956
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile
CID 140759896
3-(3-isocyano-5-phenylphenyl)-9-phenyl-6-[4-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]phenyl]carbazole;6-[4-(9-phenylcarbazol-3-yl)phenyl]-9-(3-triphenylsilylphenyl)carbazole-3-carbonitrile
CID 158088648

Frequently Asked Questions

What is the IUPAC name of 9-[3-isocyano-5-[3-(20-phenyl-3,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3-isocyano-5-[3-(20-phenyl-3,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile (CID 153437521) is 9-[3-isocyano-5-[3-(20-phenyl-3,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-isocyano-5-[3-(20-phenyl-3,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-isocyano-5-[3-(20-phenyl-3,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cc(-c2cccc(-n3c4cccnc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)c2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1.
What is the InChIKey of 9-[3-isocyano-5-[3-(20-phenyl-3,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is KFIVYXGSWSEXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N6/c1-51-34-26-33(28-37(29-34)53-43-17-7-6-16-39(43)42-25-31(30-50)20-23-45(42)53)32-11-9-14-36(27-32)55-46-19-10-24-52-47(46)41-22-21-40-38-15-5-8-18-44(38)54(48(40)49(41)55)35-12-3-2-4-13-35/h2-29H.
What are the key properties of 9-[3-isocyano-5-[3-(20-phenyl-3,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile?
9-[3-isocyano-5-[3-(20-phenyl-3,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 700.81 g/mol, XLogP of 12.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-isocyano-5-[3-(20-phenyl-3,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 153437521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).