29-methyl-9-phenyl-1,9,29-triazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene

C33H21N3 — CID 174282373

IUPAC29-methyl-9-phenyl-1,9,29-triazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene
SMILESCn1c2cccc3c4ccccc4n4c5c(ccc1c5c32)c1c4c2ccccc2n1-c1ccccc1
InChIInChI=1S/C33H21N3/c1-34-27-17-9-14-22-21-12-5-7-15-25(21)36-31-24(18-19-28(34)30(31)29(22)27)33-32(36)23-13-6-8-16-26(23)35(33)20-10-3-2-4-11-20/h2-19H,1H3
InChIKeyZNHLGZQRHPQOAB-UHFFFAOYSA-N
MW459.55 g/mol
LogP8.43
Rot. Bonds1

About 29-methyl-9-phenyl-1,9,29-triazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene

29-methyl-9-phenyl-1,9,29-triazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene (PubChem CID 174282373) has the molecular formula C33H21N3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 29-methyl-9-phenyl-1,9,29-triazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene.

Molecular Properties

Compound Name29-methyl-9-phenyl-1,9,29-triazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene
PubChem CID174282373
Molecular FormulaC33H21N3
Molecular Weight459.55 g/mol
Exact Mass459.17
IUPAC Name29-methyl-9-phenyl-1,9,29-triazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene
SMILESCn1c2cccc3c4ccccc4n4c5c(ccc1c5c32)c1c4c2ccccc2n1-c1ccccc1
InChIInChI=1S/C33H21N3/c1-34-27-17-9-14-22-21-12-5-7-15-25(21)36-31-24(18-19-28(34)30(31)29(22)27)33-32(36)23-13-6-8-16-26(23)35(33)20-10-3-2-4-11-20/h2-19H,1H3
InChIKeyZNHLGZQRHPQOAB-UHFFFAOYSA-N
XLogP8.43
TPSA14.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 29-methyl-9-phenyl-1,9,29-triazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene with MolForge

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Related Compounds

28-methyl-9-phenyl-23-thia-1,9,28-triazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),24-dodecaene
CID 174285356
33-methyl-4-phenyl-1,4,33-triazanonacyclo[19.10.1.113,16.02,14.03,11.05,10.015,20.025,32.026,31]tritriaconta-2,5,7,9,11,13,15(20),16,18,21,23,25(32),26,28,30-pentadecaene
CID 158454109
32-methyl-25-phenyl-9-oxa-17,25,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.019,24.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),19,21,23,27(31),28-tetradecaene
CID 174282559
25,25,32-trimethyl-9-phenyl-9,17,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.019,24.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),19,21,23,27(31),28-tetradecaene
CID 174282576
4-phenyl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene
CID 163748351
10-phenyl-1,10-diazaoctacyclo[16.10.2.02,14.03,11.04,9.015,29.022,30.023,28]triaconta-2(14),3(11),4,6,8,12,15(29),16,18(30),19,21,23,25,27-tetradecaene
CID 171084604
14-methyl-6-[3-(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 167193782
15,26,26-trimethyl-4-phenyl-4,15-diazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 145449729
14-phenyl-5,14,27,41-tetrazapentadecacyclo[25.22.1.15,19.130,34.02,26.04,24.06,18.07,15.08,13.028,45.029,42.035,40.046,50.023,52.041,51]dopentaconta-1(49),2,4(24),6(18),7(15),8,10,12,16,19(52),20,22,25,28(45),29(42),30,32,34(51),35,37,39,43,46(50),47-tetracosaene
CID 155308708
17-methyl-12,22-diphenyl-12,17,22-triazaheptacyclo[16.13.0.02,16.03,13.06,11.021,31.023,28]hentriaconta-1(18),2(16),3(13),4,6,8,10,14,19,21(31),23,25,27,29-tetradecaene
CID 163935519
ethane;9-methylcarbazole;9-phenylcarbazole
CID 159293304
12,15-diphenyl-12,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
CID 130452310

Frequently Asked Questions

What is the IUPAC name of 29-methyl-9-phenyl-1,9,29-triazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene?
The IUPAC name of 29-methyl-9-phenyl-1,9,29-triazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene (CID 174282373) is 29-methyl-9-phenyl-1,9,29-triazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene.
What is the SMILES notation for 29-methyl-9-phenyl-1,9,29-triazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene?
The canonical SMILES for 29-methyl-9-phenyl-1,9,29-triazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene is Cn1c2cccc3c4ccccc4n4c5c(ccc1c5c32)c1c4c2ccccc2n1-c1ccccc1.
What is the InChIKey of 29-methyl-9-phenyl-1,9,29-triazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene?
The InChIKey is ZNHLGZQRHPQOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N3/c1-34-27-17-9-14-22-21-12-5-7-15-25(21)36-31-24(18-19-28(34)30(31)29(22)27)33-32(36)23-13-6-8-16-26(23)35(33)20-10-3-2-4-11-20/h2-19H,1H3.
What are the key properties of 29-methyl-9-phenyl-1,9,29-triazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene?
29-methyl-9-phenyl-1,9,29-triazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene has a molecular weight of 459.55 g/mol, XLogP of 8.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 29-methyl-9-phenyl-1,9,29-triazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene is sourced from PubChem (CID 174282373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).