25-phenyl-3,8,10,14,25-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene

C29H17N5 — CID 162205023

IUPAC25-phenyl-3,8,10,14,25-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene
SMILESc1ccc(-n2c3ccccc3c3c4c5cnccc5n5c6ncccc6nc5c4ccc32)cc1
InChIInChI=1S/C29H17N5/c1-2-7-18(8-3-1)33-23-11-5-4-9-19(23)27-25(33)13-12-20-26(27)21-17-30-16-14-24(21)34-28(20)32-22-10-6-15-31-29(22)34/h1-17H
InChIKeyKTMDRWUBYDQFJC-UHFFFAOYSA-N
MW435.49 g/mol
LogP6.68
Rot. Bonds1

About 25-phenyl-3,8,10,14,25-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene

25-phenyl-3,8,10,14,25-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene (PubChem CID 162205023) has the molecular formula C29H17N5 and a molecular weight of 435.49 g/mol. Its IUPAC name is 25-phenyl-3,8,10,14,25-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene.

Molecular Properties

Compound Name25-phenyl-3,8,10,14,25-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene
PubChem CID162205023
Molecular FormulaC29H17N5
Molecular Weight435.49 g/mol
Exact Mass435.15
IUPAC Name25-phenyl-3,8,10,14,25-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene
SMILESc1ccc(-n2c3ccccc3c3c4c5cnccc5n5c6ncccc6nc5c4ccc32)cc1
InChIInChI=1S/C29H17N5/c1-2-7-18(8-3-1)33-23-11-5-4-9-19(23)27-25(33)13-12-20-26(27)21-17-30-16-14-24(21)34-28(20)32-22-10-6-15-31-29(22)34/h1-17H
InChIKeyKTMDRWUBYDQFJC-UHFFFAOYSA-N
XLogP6.68
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 25-phenyl-3,8,10,14,25-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene with MolForge

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Related Compounds

3,8-diphenyl-3,8,22,27,29,33-hexazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 158224088
13,16-diphenyl-13,16,22,29,33-pentazanonacyclo[18.15.0.02,17.03,15.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6(14),7,9,11,18,21,23,25,27,30(35),31,33-hexadecaene
CID 158739684
21-phenyl-3,7,10,12,21-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,20(28),22,24,26-tridecaene
CID 160922357
21-phenyl-3,5,10,14,21-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,20(28),22,24,26-tridecaene
CID 159914095
3,12-diphenyl-3,12,22,24,29,33-hexazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 158502077
9-phenyl-9,15,18,22-tetrazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19(24),20,22-undecaene
CID 157242233
3,12-diphenyl-3,12,22,26,29,33-hexazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 160701182
3,8-diphenyl-3,8,22,26,29,34-hexazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 160557227
7,16-diphenyl-7,16,22,24,29,32-hexazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 160547311
7,16-diphenyl-7,16,22,26,29,32-hexazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 158053067
9-phenyl-9,15,18,21-tetrazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19(24),20,22-undecaene
CID 159401186
25-(3-pyridin-4-ylphenyl)-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
CID 90432572

Frequently Asked Questions

What is the IUPAC name of 25-phenyl-3,8,10,14,25-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene?
The IUPAC name of 25-phenyl-3,8,10,14,25-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene (CID 162205023) is 25-phenyl-3,8,10,14,25-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene.
What is the SMILES notation for 25-phenyl-3,8,10,14,25-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene?
The canonical SMILES for 25-phenyl-3,8,10,14,25-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene is c1ccc(-n2c3ccccc3c3c4c5cnccc5n5c6ncccc6nc5c4ccc32)cc1.
What is the InChIKey of 25-phenyl-3,8,10,14,25-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene?
The InChIKey is KTMDRWUBYDQFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N5/c1-2-7-18(8-3-1)33-23-11-5-4-9-19(23)27-25(33)13-12-20-26(27)21-17-30-16-14-24(21)34-28(20)32-22-10-6-15-31-29(22)34/h1-17H.
What are the key properties of 25-phenyl-3,8,10,14,25-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene?
25-phenyl-3,8,10,14,25-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene has a molecular weight of 435.49 g/mol, XLogP of 6.68, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 25-phenyl-3,8,10,14,25-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene is sourced from PubChem (CID 162205023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).