2-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)benzonitrile

C34H18N4 — CID 154926767

IUPAC2-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)benzonitrile
SMILESN#Cc1ccccc1-c1cc2c3cc4ccccc4cc3n3c2c(c1)n1c2cc4ccccc4cc2nc13
InChIInChI=1S/C34H18N4/c35-19-24-11-5-6-12-26(24)25-14-28-27-13-20-7-1-3-9-22(20)16-30(27)38-33(28)32(18-25)37-31-17-23-10-4-2-8-21(23)15-29(31)36-34(37)38/h1-18H
InChIKeyNGTTVBDQDVXRQP-UHFFFAOYSA-N
MW482.55 g/mol
LogP8.33
Rot. Bonds1

About 2-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)benzonitrile

2-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)benzonitrile (PubChem CID 154926767) has the molecular formula C34H18N4 and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)benzonitrile.

Molecular Properties

Compound Name2-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)benzonitrile
PubChem CID154926767
Molecular FormulaC34H18N4
Molecular Weight482.55 g/mol
Exact Mass482.15
IUPAC Name2-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)benzonitrile
SMILESN#Cc1ccccc1-c1cc2c3cc4ccccc4cc3n3c2c(c1)n1c2cc4ccccc4cc2nc13
InChIInChI=1S/C34H18N4/c35-19-24-11-5-6-12-26(24)25-14-28-27-13-20-7-1-3-9-22(20)16-30(27)38-33(28)32(18-25)37-31-17-23-10-4-2-8-21(23)15-29(31)36-34(37)38/h1-18H
InChIKeyNGTTVBDQDVXRQP-UHFFFAOYSA-N
XLogP8.33
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)benzonitrile with MolForge

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Related Compounds

13-(2-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaene
CID 153016646
17-(2,4-diphenylphenyl)-9-[17-(2,5-diphenylphenyl)-1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.06,11.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15,17,19(33),21,23,25,27,29,31-pentadecaen-9-yl]-1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.06,11.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15,17,19(33),21,23,25,27,29,31-pentadecaene
CID 163974027
17-methyl-1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.06,11.015,33.020,32.021,30.023,28]tritriaconta-2,4,6,8,10,12,15,17,19(33),21,23,25,27,29,31-pentadecaene;1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.06,11.015,33.020,32.021,30.023,28]tritriaconta-2,4,6,8,10,12,15,17,19(33),21,23,25,27,29,31-pentadecaene-17-carbonitrile;1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.06,11.015,33.020,32.021,30.023,28]tritriaconta-2,4,6,8,10,12,15,17,19(33),21,23,25,27,29,31-pentadecaen-17-yl(triphenyl)silane
CID 158778396
10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene-13,14-dicarbonitrile
CID 139436396
2-[2-[4,6-bis[3-(2-cyanophenyl)-5-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 162681288
14-(2-isocyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
CID 140863279
9-[6-carbazol-9-yl-4-(2-cyanophenyl)-2-pyridinyl]carbazole-3,6-dicarbonitrile
CID 121312383
2-(2,6-diamino-4-pyridinyl)benzonitrile
CID 22629705
4,5-bis[2,7-bis(2-cyanophenyl)carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134302144
25,25-dimethyl-1,3,14,20,34-pentazadecacyclo[17.16.1.02,14.04,13.06,11.015,36.020,35.021,33.024,32.026,31]hexatriaconta-2,4,6,8,10,12,15,17,19(36),21(33),22,24(32),26,28,30,34-hexadecaene
CID 146651882
1,3,14,20,31-pentazanonacyclo[17.13.1.02,14.04,13.05,10.015,33.020,32.021,30.023,28]tritriaconta-2,4(13),5,7,9,11,15(33),16,18,21,23,25,27,29,31-pentadecaene
CID 146652400
14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
CID 164772388

Frequently Asked Questions

What is the IUPAC name of 2-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)benzonitrile?
The IUPAC name of 2-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)benzonitrile (CID 154926767) is 2-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)benzonitrile.
What is the SMILES notation for 2-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)benzonitrile?
The canonical SMILES for 2-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)benzonitrile is N#Cc1ccccc1-c1cc2c3cc4ccccc4cc3n3c2c(c1)n1c2cc4ccccc4cc2nc13.
What is the InChIKey of 2-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)benzonitrile?
The InChIKey is NGTTVBDQDVXRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18N4/c35-19-24-11-5-6-12-26(24)25-14-28-27-13-20-7-1-3-9-22(20)16-30(27)38-33(28)32(18-25)37-31-17-23-10-4-2-8-21(23)15-29(31)36-34(37)38/h1-18H.
What are the key properties of 2-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)benzonitrile?
2-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)benzonitrile has a molecular weight of 482.55 g/mol, XLogP of 8.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,17,28-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,18,20,22,24,26,28-tetradecaen-14-yl)benzonitrile is sourced from PubChem (CID 154926767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).