6-phenyl-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene

C30H17N3 — CID 170234812

IUPAC6-phenyl-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
SMILESc1ccc(-c2cccc3c2c2ccc4ncnc5c6cc7ccccc7cc6n3c2c45)cc1
InChIInChI=1S/C30H17N3/c1-2-7-18(8-3-1)21-11-6-12-25-27(21)22-13-14-24-28-29(32-17-31-24)23-15-19-9-4-5-10-20(19)16-26(23)33(25)30(22)28/h1-17H
InChIKeyHIFQMTCVEJAVNO-UHFFFAOYSA-N
MW419.49 g/mol
LogP7.60
Rot. Bonds1

About 6-phenyl-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene

6-phenyl-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene (PubChem CID 170234812) has the molecular formula C30H17N3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 6-phenyl-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene.

Molecular Properties

Compound Name6-phenyl-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
PubChem CID170234812
Molecular FormulaC30H17N3
Molecular Weight419.49 g/mol
Exact Mass419.14
IUPAC Name6-phenyl-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
SMILESc1ccc(-c2cccc3c2c2ccc4ncnc5c6cc7ccccc7cc6n3c2c45)cc1
InChIInChI=1S/C30H17N3/c1-2-7-18(8-3-1)21-11-6-12-25-27(21)22-13-14-24-28-29(32-17-31-24)23-15-19-9-4-5-10-20(19)16-26(23)33(25)30(22)28/h1-17H
InChIKeyHIFQMTCVEJAVNO-UHFFFAOYSA-N
XLogP7.60
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-phenyl-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene with MolForge

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Related Compounds

16-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2,4,6,8,10,13(18),14,16,19,21-undecaene
CID 155312222
12,29-diazaoctacyclo[17.10.2.02,11.04,9.012,31.013,18.022,30.023,28]hentriaconta-1(29),2,4,6,8,10,13,15,17,19(31),20,22(30),23,25,27-pentadecaene
CID 170235573
13-(3-phenylquinoxalin-2-yl)-13,31-diazanonacyclo[15.15.0.02,14.03,12.04,9.05,31.020,32.021,30.023,28]dotriaconta-1(17),2(14),3(12),4(9),5,7,10,15,18,20(32),21,23,25,27,29-pentadecaene
CID 170399481
4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 166737588
12-(3-phenylquinoxalin-2-yl)-1,12-diazaoctacyclo[15.13.2.02,11.04,9.013,32.020,31.021,30.022,27]dotriaconta-2,4,6,8,10,13,15,17(32),18,20(31),21(30),22,24,26,28-pentadecaene
CID 170381299
24-[3-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-1-phenylbenzo[f]quinazolin-8-yl]-9-(1-phenylbenzo[f]quinazolin-3-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23(28),24,26-tetradecaene
CID 134403979
6-[4-[8-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)naphthalen-1-yl]-10-phenylanthracen-1-yl]naphthalen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 155334926
9-(2,2-dimethylpropyl)-20-fluoro-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 176812263
5-[3-(2,3,4,5,6-pentadeuteriophenyl)quinoxalin-2-yl]-1-phenylbenzo[b]carbazole
CID 153485336
6,14-bis(2-phenylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene
CID 164528269
2,18-diazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(32),3,5,7,9,11,13(34),14,16,19,21,23,25,27,29(33),30-hexadecaene
CID 171595191
6-thia-1,12,14-triazaheptacyclo[13.9.2.02,10.03,7.011,26.018,25.019,24]hexacosa-2(10),3(7),4,8,11,13,15(26),16,18(25),19,21,23-dodecaene
CID 170235737

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene?
The IUPAC name of 6-phenyl-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene (CID 170234812) is 6-phenyl-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene.
What is the SMILES notation for 6-phenyl-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene?
The canonical SMILES for 6-phenyl-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene is c1ccc(-c2cccc3c2c2ccc4ncnc5c6cc7ccccc7cc6n3c2c45)cc1.
What is the InChIKey of 6-phenyl-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene?
The InChIKey is HIFQMTCVEJAVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17N3/c1-2-7-18(8-3-1)21-11-6-12-25-27(21)22-13-14-24-28-29(32-17-31-24)23-15-19-9-4-5-10-20(19)16-26(23)33(25)30(22)28/h1-17H.
What are the key properties of 6-phenyl-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene?
6-phenyl-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene has a molecular weight of 419.49 g/mol, XLogP of 7.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-1,12,14-triazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene is sourced from PubChem (CID 170234812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).