2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(2,3,4-trideuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile

C56H30N4S — CID 176850007

IUPAC2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(2,3,4-trideuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile
SMILES[2H]c1c([2H])c2c3ccccc3c3cccc4c3c2c(c1[2H])n4-c1c([N+]#[C-])c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1ccccc1
InChIInChI=1S/C56H30N4S/c1-58-52-48(33-16-4-2-5-17-33)43(32-57)53(60-44-26-12-10-22-37(44)41-30-31-42-38-23-11-13-29-47(38)61-56(42)54(41)60)49(34-18-6-3-7-19-34)55(52)59-45-27-14-24-39-35-20-8-9-21-36(35)40-25-15-28-46(59)51(40)50(39)45/h2-31H/i14D,24D,27D
InChIKeyGXZHFFKUMCJMHN-HIILPHLPSA-N
MW793.97 g/mol
LogP15.75
Rot. Bonds4

About 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(2,3,4-trideuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile

2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(2,3,4-trideuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile (PubChem CID 176850007) has the molecular formula C56H30N4S and a molecular weight of 793.97 g/mol. Its IUPAC name is 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(2,3,4-trideuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile.

Molecular Properties

Compound Name2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(2,3,4-trideuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile
PubChem CID176850007
Molecular FormulaC56H30N4S
Molecular Weight793.97 g/mol
Exact Mass793.24
IUPAC Name2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(2,3,4-trideuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile
SMILES[2H]c1c([2H])c2c3ccccc3c3cccc4c3c2c(c1[2H])n4-c1c([N+]#[C-])c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1ccccc1
InChIInChI=1S/C56H30N4S/c1-58-52-48(33-16-4-2-5-17-33)43(32-57)53(60-44-26-12-10-22-37(44)41-30-31-42-38-23-11-13-29-47(38)61-56(42)54(41)60)49(34-18-6-3-7-19-34)55(52)59-45-27-14-24-39-35-20-8-9-21-36(35)40-25-15-28-46(59)51(40)50(39)45/h2-31H/i14D,24D,27D
InChIKeyGXZHFFKUMCJMHN-HIILPHLPSA-N
XLogP15.75
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.97
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(2,3,4-trideuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile with MolForge

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Related Compounds

5-isocyano-2-[10-(2,3,4,5,6-pentadeuteriophenyl)-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl]-3,6-diphenyl-4-(7,8,9,10-tetradeuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile
CID 176850024
5-isocyano-2-[7-(2,3,4,5,6-pentadeuteriophenyl)-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl]-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile
CID 172519592
4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-(4-phenylcarbazol-9-yl)benzonitrile
CID 170778524
4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-5-isocyano-2-(24-oxa-12-thia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaen-15-yl)-3,6-diphenylbenzonitrile
CID 176850437
4-(4,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 176850515
4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile
CID 172519164
2-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile
CID 172518991
4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-5-isocyano-2-(10-oxa-18-thia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17(25),19,21,23,26-dodecaen-15-yl)-3,6-diphenylbenzonitrile
CID 176850369
4-carbazol-9-yl-2-(7,23-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 172519102
3-isocyano-2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-6-(8-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile
CID 172519184
4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-2-(3-methylcarbazol-9-yl)-3,6-diphenylbenzonitrile
CID 172519211
4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-(10-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 172519476

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(2,3,4-trideuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile?
The IUPAC name of 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(2,3,4-trideuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile (CID 176850007) is 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(2,3,4-trideuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile.
What is the SMILES notation for 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(2,3,4-trideuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile?
The canonical SMILES for 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(2,3,4-trideuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile is [2H]c1c([2H])c2c3ccccc3c3cccc4c3c2c(c1[2H])n4-c1c([N+]#[C-])c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1ccccc1.
What is the InChIKey of 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(2,3,4-trideuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile?
The InChIKey is GXZHFFKUMCJMHN-HIILPHLPSA-N. The full InChI is InChI=1S/C56H30N4S/c1-58-52-48(33-16-4-2-5-17-33)43(32-57)53(60-44-26-12-10-22-37(44)41-30-31-42-38-23-11-13-29-47(38)61-56(42)54(41)60)49(34-18-6-3-7-19-34)55(52)59-45-27-14-24-39-35-20-8-9-21-36(35)40-25-15-28-46(59)51(40)50(39)45/h2-31H/i14D,24D,27D.
What are the key properties of 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(2,3,4-trideuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile?
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(2,3,4-trideuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile has a molecular weight of 793.97 g/mol, XLogP of 15.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(2,3,4-trideuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile is sourced from PubChem (CID 176850007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).