8-(4-isocyanonaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20,22(24)-dodecaene-19-carbonitrile

C36H18N2 — CID 59090448

IUPAC8-(4-isocyanonaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20,22(24)-dodecaene-19-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2c3ccccc3c3c4ccc(C#N)c5cccc(c6cccc2c63)c54)c2ccccc12
InChIInChI=1S/C36H18N2/c1-38-32-19-18-29(23-8-2-3-9-24(23)32)34-25-10-4-5-11-27(25)36-31-17-16-21(20-37)22-12-6-13-26(33(22)31)28-14-7-15-30(34)35(28)36/h2-19H
InChIKeyCMIMEROWFIBMAA-UHFFFAOYSA-N
MW478.55 g/mol
LogP10.13
Rot. Bonds1

About 8-(4-isocyanonaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20,22(24)-dodecaene-19-carbonitrile

8-(4-isocyanonaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20,22(24)-dodecaene-19-carbonitrile (PubChem CID 59090448) has the molecular formula C36H18N2 and a molecular weight of 478.55 g/mol. Its IUPAC name is 8-(4-isocyanonaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20,22(24)-dodecaene-19-carbonitrile.

Molecular Properties

Compound Name8-(4-isocyanonaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20,22(24)-dodecaene-19-carbonitrile
PubChem CID59090448
Molecular FormulaC36H18N2
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC Name8-(4-isocyanonaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20,22(24)-dodecaene-19-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2c3ccccc3c3c4ccc(C#N)c5cccc(c6cccc2c63)c54)c2ccccc12
InChIInChI=1S/C36H18N2/c1-38-32-19-18-29(23-8-2-3-9-24(23)32)34-25-10-4-5-11-27(25)36-31-17-16-21(20-37)22-12-6-13-26(33(22)31)28-14-7-15-30(34)35(28)36/h2-19H
InChIKeyCMIMEROWFIBMAA-UHFFFAOYSA-N
XLogP10.13
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 8-(4-isocyanonaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20,22(24)-dodecaene-19-carbonitrile with MolForge

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Related Compounds

3,10-diphenyloctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16(30),17,19,21,23,25(29),26-pentadecaene-19-carbonitrile
CID 20749544
15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-5-carbonitrile
CID 58729225
19-phenyl-8-(4-phenylnaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene
CID 59642391
2-tert-butyl-10-naphthalen-2-yl-9-phenylanthracene;2-tert-butyl-9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;9-(2,4-diphenylphenyl)-10-naphthalen-1-ylanthracene;9-(4-isocyanonaphthalen-1-yl)-10-(4-naphthalen-2-ylphenyl)anthracene;4-(10-naphthalen-2-ylanthracen-9-yl)naphthalene-1-carbonitrile
CID 158214245
4-(20,20-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaenyl)naphthalene-1-carbonitrile
CID 118965152
acenaphthylene-1,2,5-tricarbonitrile
CID 13062652
22-methyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8-carbonitrile
CID 123593902
20-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaene-8-carbonitrile;22-bromo-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-8-carbonitrile
CID 159680798
2-[27-(2-isocyano-5-methylphenyl)-32-methyl-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29(37),30,32,34-nonadecaenyl]-4-methylbenzonitrile
CID 156667129
9-[6-(9-cyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-4-yl)-9,10-dinaphthalen-1-ylanthracen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[6-(9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-4-yl)-9,10-bis(4-phenylphenyl)anthracen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;10-[6-(10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl)-9,10-bis(4-phenylphenyl)anthracen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile
CID 162022869
4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,2-dicarbonitrile;4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,3-dicarbonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-2-isocyanobenzonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-3-isocyanobenzonitrile
CID 158165150
2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile
CID 140701465

Frequently Asked Questions

What is the IUPAC name of 8-(4-isocyanonaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20,22(24)-dodecaene-19-carbonitrile?
The IUPAC name of 8-(4-isocyanonaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20,22(24)-dodecaene-19-carbonitrile (CID 59090448) is 8-(4-isocyanonaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20,22(24)-dodecaene-19-carbonitrile.
What is the SMILES notation for 8-(4-isocyanonaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20,22(24)-dodecaene-19-carbonitrile?
The canonical SMILES for 8-(4-isocyanonaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20,22(24)-dodecaene-19-carbonitrile is [C-]#[N+]c1ccc(-c2c3ccccc3c3c4ccc(C#N)c5cccc(c6cccc2c63)c54)c2ccccc12.
What is the InChIKey of 8-(4-isocyanonaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20,22(24)-dodecaene-19-carbonitrile?
The InChIKey is CMIMEROWFIBMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18N2/c1-38-32-19-18-29(23-8-2-3-9-24(23)32)34-25-10-4-5-11-27(25)36-31-17-16-21(20-37)22-12-6-13-26(33(22)31)28-14-7-15-30(34)35(28)36/h2-19H.
What are the key properties of 8-(4-isocyanonaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20,22(24)-dodecaene-19-carbonitrile?
8-(4-isocyanonaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20,22(24)-dodecaene-19-carbonitrile has a molecular weight of 478.55 g/mol, XLogP of 10.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-isocyanonaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20,22(24)-dodecaene-19-carbonitrile is sourced from PubChem (CID 59090448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).