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)-4-isocyano-3,6-diphenyl-5-(4-phenylphenyl)benzonitrile

C56H31N3S2 — CID 172519358

IUPAC2-(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)-4-isocyano-3,6-diphenyl-5-(4-phenylphenyl)benzonitrile
SMILES[C-]#[N+]c1c(-c2ccc(-c3ccccc3)cc2)c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4c5ccccc5sc4c32)c1-c1ccccc1
InChIInChI=1S/C56H31N3S2/c1-58-51-49(38-27-25-35(26-28-38)34-15-5-2-6-16-34)48(36-17-7-3-8-18-36)45(33-57)52(50(51)37-19-9-4-10-20-37)59-53-41(29-31-43-39-21-11-13-23-46(39)60-55(43)53)42-30-32-44-40-22-12-14-24-47(40)61-56(44)54(42)59/h2-32H
InChIKeySUKAMQNVQKLCTL-UHFFFAOYSA-N
MW810.02 g/mol
LogP16.61
Rot. Bonds5

About 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)-4-isocyano-3,6-diphenyl-5-(4-phenylphenyl)benzonitrile

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)-4-isocyano-3,6-diphenyl-5-(4-phenylphenyl)benzonitrile (PubChem CID 172519358) has the molecular formula C56H31N3S2 and a molecular weight of 810.02 g/mol. Its IUPAC name is 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)-4-isocyano-3,6-diphenyl-5-(4-phenylphenyl)benzonitrile.

Molecular Properties

Compound Name2-(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)-4-isocyano-3,6-diphenyl-5-(4-phenylphenyl)benzonitrile
PubChem CID172519358
Molecular FormulaC56H31N3S2
Molecular Weight810.02 g/mol
Exact Mass809.20
IUPAC Name2-(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)-4-isocyano-3,6-diphenyl-5-(4-phenylphenyl)benzonitrile
SMILES[C-]#[N+]c1c(-c2ccc(-c3ccccc3)cc2)c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4c5ccccc5sc4c32)c1-c1ccccc1
InChIInChI=1S/C56H31N3S2/c1-58-51-49(38-27-25-35(26-28-38)34-15-5-2-6-16-34)48(36-17-7-3-8-18-36)45(33-57)52(50(51)37-19-9-4-10-20-37)59-53-41(29-31-43-39-21-11-13-23-46(39)60-55(43)53)42-30-32-44-40-22-12-14-24-47(40)61-56(44)54(42)59/h2-32H
InChIKeySUKAMQNVQKLCTL-UHFFFAOYSA-N
XLogP16.61
TPSA33.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.02
LogP ≤ 516.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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)-4-isocyano-3,6-diphenyl-5-(4-phenylphenyl)benzonitrile with MolForge

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Related Compounds

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)-4-isocyano-3,6-diphenyl-5-(2,4,6-triphenylphenyl)benzonitrile
CID 172518953
3-(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-2,4-diphenyl-6-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 172519603
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)-3-isocyano-4,6-diphenyl-5-(9-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 172519058
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-[2-(2-phenylphenyl)carbazol-9-yl]benzonitrile
CID 172519005
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-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzonitrile
CID 172519278
3-isocyano-2,5-diphenyl-6-(2-phenylcarbazol-9-yl)-4-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile
CID 172518862
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-4-(12-oxa-18-thia-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-diphenylbenzonitrile
CID 170778501
5-(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-(4-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile
CID 172519393
4,5-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-diphenylbenzonitrile
CID 164819650
4-[3-(4-cyanophenyl)phenyl]-6-(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)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 172519081
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)-3-isocyano-2,5-diphenyl-6-(4-phenylcarbazol-9-yl)benzonitrile
CID 170778524

Frequently Asked Questions

What is the IUPAC name of 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)-4-isocyano-3,6-diphenyl-5-(4-phenylphenyl)benzonitrile?
The IUPAC name of 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)-4-isocyano-3,6-diphenyl-5-(4-phenylphenyl)benzonitrile (CID 172519358) is 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)-4-isocyano-3,6-diphenyl-5-(4-phenylphenyl)benzonitrile.
What is the SMILES notation for 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)-4-isocyano-3,6-diphenyl-5-(4-phenylphenyl)benzonitrile?
The canonical SMILES for 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)-4-isocyano-3,6-diphenyl-5-(4-phenylphenyl)benzonitrile is [C-]#[N+]c1c(-c2ccc(-c3ccccc3)cc2)c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4c5ccccc5sc4c32)c1-c1ccccc1.
What is the InChIKey of 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)-4-isocyano-3,6-diphenyl-5-(4-phenylphenyl)benzonitrile?
The InChIKey is SUKAMQNVQKLCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H31N3S2/c1-58-51-49(38-27-25-35(26-28-38)34-15-5-2-6-16-34)48(36-17-7-3-8-18-36)45(33-57)52(50(51)37-19-9-4-10-20-37)59-53-41(29-31-43-39-21-11-13-23-46(39)60-55(43)53)42-30-32-44-40-22-12-14-24-47(40)61-56(44)54(42)59/h2-32H.
What are the key properties of 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)-4-isocyano-3,6-diphenyl-5-(4-phenylphenyl)benzonitrile?
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)-4-isocyano-3,6-diphenyl-5-(4-phenylphenyl)benzonitrile has a molecular weight of 810.02 g/mol, XLogP of 16.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-4-isocyano-3,6-diphenyl-5-(4-phenylphenyl)benzonitrile is sourced from PubChem (CID 172519358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).