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

C34H20N2 — CID 171084604

IUPAC10-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
SMILESc1ccc(-n2c3ccccc3c3c2ccc2c4ccc5cccc6c7ccccc7n(c4c56)c23)cc1
InChIInChI=1S/C34H20N2/c1-2-10-22(11-3-1)35-29-16-7-5-13-27(29)32-30(35)20-19-26-25-18-17-21-9-8-14-24-23-12-4-6-15-28(23)36(34(26)32)33(25)31(21)24/h1-20H
InChIKeyREAHOQZURORHAR-UHFFFAOYSA-N
MW456.55 g/mol
LogP9.09
Rot. Bonds1

About 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

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 (PubChem CID 171084604) has the molecular formula C34H20N2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID171084604
Molecular FormulaC34H20N2
Molecular Weight456.55 g/mol
Exact Mass456.16
IUPAC Name10-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
SMILESc1ccc(-n2c3ccccc3c3c2ccc2c4ccc5cccc6c7ccccc7n(c4c56)c23)cc1
InChIInChI=1S/C34H20N2/c1-2-10-22(11-3-1)35-29-16-7-5-13-27(29)32-30(35)20-19-26-25-18-17-21-9-8-14-24-23-12-4-6-15-28(23)36(34(26)32)33(25)31(21)24/h1-20H
InChIKeyREAHOQZURORHAR-UHFFFAOYSA-N
XLogP9.09
TPSA9.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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9,15-diphenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
CID 122464932
10,18,27-triphenyl-10,18,27-triazaoctacyclo[15.14.0.02,14.03,11.04,9.019,31.020,28.021,26]hentriaconta-1(17),2(14),3(11),4,6,8,12,15,19(31),20(28),21,23,25,29-tetradecaene
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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
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,7-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8,10,12,16,19,21,23(30),24,26,28-tetradecaene
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5-[3-[11-(3-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-12-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 88917462
25-(3-carbazol-9-ylphenyl)-12-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene
CID 142290041
5-[4-(4-phenylphenyl)phenyl]-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene
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12-phenyl-5-(9-phenylcarbazol-1-yl)indolo[3,2-c]carbazole
CID 130417453
14,36-diphenyl-3,25-di(propan-2-yl)-5,14,27,36-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.08,13.028,40.029,37.030,35.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7(15),8,10,12,16,19(46),20,22,25,28(40),29(37),30,32,34,38,41(45),42-henicosaene
CID 146512287

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3ccccc3c3c2ccc2c4ccc5cccc6c7ccccc7n(c4c56)c23)cc1.
What is the InChIKey of 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?
The InChIKey is REAHOQZURORHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2/c1-2-10-22(11-3-1)35-29-16-7-5-13-27(29)32-30(35)20-19-26-25-18-17-21-9-8-14-24-23-12-4-6-15-28(23)36(34(26)32)33(25)31(21)24/h1-20H.
What are the key properties of 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?
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 has a molecular weight of 456.55 g/mol, XLogP of 9.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171084604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).