22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile

C56H34N4 — CID 140758187

IUPAC22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(N(c3ccccc3)c3ccccc3)ccc1c1cc3c4ccc(C#N)cc4c4cc(N(c5ccccc5)c5ccccc5)ccc4c3cc21
InChIInChI=1S/C56H34N4/c1-58-38-23-27-46-50(31-38)52-33-44(60(41-18-10-4-11-19-41)42-20-12-5-13-21-42)25-29-48(52)56-34-53-45-26-22-37(36-57)30-49(45)51-32-43(24-28-47(51)55(53)35-54(46)56)59(39-14-6-2-7-15-39)40-16-8-3-9-17-40/h2-35H
InChIKeyMCJLKEUMDSEUMN-UHFFFAOYSA-N
MW762.92 g/mol
LogP15.97
Rot. Bonds6

About 22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile

22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile (PubChem CID 140758187) has the molecular formula C56H34N4 and a molecular weight of 762.92 g/mol. Its IUPAC name is 22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile.

Molecular Properties

Compound Name22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile
PubChem CID140758187
Molecular FormulaC56H34N4
Molecular Weight762.92 g/mol
Exact Mass762.28
IUPAC Name22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(N(c3ccccc3)c3ccccc3)ccc1c1cc3c4ccc(C#N)cc4c4cc(N(c5ccccc5)c5ccccc5)ccc4c3cc21
InChIInChI=1S/C56H34N4/c1-58-38-23-27-46-50(31-38)52-33-44(60(41-18-10-4-11-19-41)42-20-12-5-13-21-42)25-29-48(52)56-34-53-45-26-22-37(36-57)30-49(45)51-32-43(24-28-47(51)55(53)35-54(46)56)59(39-14-6-2-7-15-39)40-16-8-3-9-17-40/h2-35H
InChIKeyMCJLKEUMDSEUMN-UHFFFAOYSA-N
XLogP15.97
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.92
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile with MolForge

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Related Compounds

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6-N,18-N-diphenyl-6-N,18-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;4-(N-[18-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)benzonitrile
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CID 123546183

Frequently Asked Questions

What is the IUPAC name of 22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile?
The IUPAC name of 22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile (CID 140758187) is 22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile.
What is the SMILES notation for 22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile?
The canonical SMILES for 22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(N(c3ccccc3)c3ccccc3)ccc1c1cc3c4ccc(C#N)cc4c4cc(N(c5ccccc5)c5ccccc5)ccc4c3cc21.
What is the InChIKey of 22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile?
The InChIKey is MCJLKEUMDSEUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4/c1-58-38-23-27-46-50(31-38)52-33-44(60(41-18-10-4-11-19-41)42-20-12-5-13-21-42)25-29-48(52)56-34-53-45-26-22-37(36-57)30-49(45)51-32-43(24-28-47(51)55(53)35-54(46)56)59(39-14-6-2-7-15-39)40-16-8-3-9-17-40/h2-35H.
What are the key properties of 22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile?
22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile has a molecular weight of 762.92 g/mol, XLogP of 15.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile is sourced from PubChem (CID 140758187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).