12-(2,2-dimethylpropyl)-13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene

C47H48N2 — CID 176762945

IUPAC12-(2,2-dimethylpropyl)-13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene
SMILES[C-]#[N+]c1c2c(c3c([nH]c4ccc(-c5c(C(C)C)cc(C(C)C)cc5C(C)C)cc43)c1CC(C)(C)C)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C47H48N2/c1-25(2)29-22-34(26(3)4)39(35(23-29)27(5)6)28-19-20-38-36(21-28)42-43-40-30-15-11-13-17-32(30)41(33-18-14-12-16-31(33)40)44(43)45(48-10)37(46(42)49-38)24-47(7,8)9/h11-23,25-27,40-41,49H,24H2,1-9H3
InChIKeyPNZDVIZTJMIQHI-UHFFFAOYSA-N
MW640.91 g/mol
LogP13.48
Rot. Bonds5

About 12-(2,2-dimethylpropyl)-13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene

12-(2,2-dimethylpropyl)-13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene (PubChem CID 176762945) has the molecular formula C47H48N2 and a molecular weight of 640.91 g/mol. Its IUPAC name is 12-(2,2-dimethylpropyl)-13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene.

Molecular Properties

Compound Name12-(2,2-dimethylpropyl)-13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene
PubChem CID176762945
Molecular FormulaC47H48N2
Molecular Weight640.91 g/mol
Exact Mass640.38
IUPAC Name12-(2,2-dimethylpropyl)-13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene
SMILES[C-]#[N+]c1c2c(c3c([nH]c4ccc(-c5c(C(C)C)cc(C(C)C)cc5C(C)C)cc43)c1CC(C)(C)C)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C47H48N2/c1-25(2)29-22-34(26(3)4)39(35(23-29)27(5)6)28-19-20-38-36(21-28)42-43-40-30-15-11-13-17-32(30)41(33-18-14-12-16-31(33)40)44(43)45(48-10)37(46(42)49-38)24-47(7,8)9/h11-23,25-27,40-41,49H,24H2,1-9H3
InChIKeyPNZDVIZTJMIQHI-UHFFFAOYSA-N
XLogP13.48
TPSA20.15 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.91
LogP ≤ 513.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 12-(2,2-dimethylpropyl)-13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene with MolForge

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Related Compounds

13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene
CID 176762852
2-(4-phenylphenyl)-1,3,5-tri(propan-2-yl)benzene
CID 151062491
1-[2,4,6-tri(propan-2-yl)phenyl]-9H-carbazole
CID 175005160
2-(3,5-dimethylphenyl)-1,3,5-tri(propan-2-yl)benzene
CID 123164700
2-(4-benzhydrylphenyl)-1,3,5-tri(propan-2-yl)benzene
CID 173006325
6-tert-butyl-8-chloro-13-isocyano-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene
CID 176762953
ditert-butyl-[10-[ditert-butyl(2-methylpropyl)-λ4-sulfanyl]-5,8-bis[2,4,6-tri(propan-2-yl)phenyl]perylen-3-yl]-(2-methylpropyl)-λ4-sulfane
CID 167125767
14,25-ditert-butylnonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene;8,31-diphenyl-13,26-bis[2,4,6-tri(propan-2-yl)phenyl]nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene;13,26-diphenyl-8,31-bis[2,4,6-tri(propan-2-yl)phenyl]nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene;14,25-diphenylnonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene;14,25-di(propan-2-yl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene
CID 158330341
6-tri(propan-2-yl)silyl-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2(14),3(11),4(9),5,7,12,16,18,20,22,24,26-dodecaene-13-carbonitrile
CID 176770705
2,8-bis[2,4,6-tri(propan-2-yl)phenyl]indazolo[1,2-a]indazole-10,12-dione
CID 166096622
bis(4-phenyl-3,5-di(propan-2-yl)aniline);hydrate
CID 174678037
2-isocyano-5-phenyl-1,3-di(propan-2-yl)benzene
CID 139123948

Frequently Asked Questions

What is the IUPAC name of 12-(2,2-dimethylpropyl)-13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene?
The IUPAC name of 12-(2,2-dimethylpropyl)-13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene (CID 176762945) is 12-(2,2-dimethylpropyl)-13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene.
What is the SMILES notation for 12-(2,2-dimethylpropyl)-13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene?
The canonical SMILES for 12-(2,2-dimethylpropyl)-13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene is [C-]#[N+]c1c2c(c3c([nH]c4ccc(-c5c(C(C)C)cc(C(C)C)cc5C(C)C)cc43)c1CC(C)(C)C)C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 12-(2,2-dimethylpropyl)-13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene?
The InChIKey is PNZDVIZTJMIQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N2/c1-25(2)29-22-34(26(3)4)39(35(23-29)27(5)6)28-19-20-38-36(21-28)42-43-40-30-15-11-13-17-32(30)41(33-18-14-12-16-31(33)40)44(43)45(48-10)37(46(42)49-38)24-47(7,8)9/h11-23,25-27,40-41,49H,24H2,1-9H3.
What are the key properties of 12-(2,2-dimethylpropyl)-13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene?
12-(2,2-dimethylpropyl)-13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene has a molecular weight of 640.91 g/mol, XLogP of 13.48, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,2-dimethylpropyl)-13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene is sourced from PubChem (CID 176762945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).