20-phenyl-3,5,10,12,20-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,21,23,25,27-tridecaene

C29H17N5 — CID 158948075

IUPAC20-phenyl-3,5,10,12,20-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,21,23,25,27-tridecaene
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)c2cccnc2n2c3cccnc3nc42)cc1
InChIInChI=1S/C29H17N5/c1-2-8-18(9-3-1)33-24-12-5-4-10-19(24)22-16-23-21(17-26(22)33)20-11-6-15-31-28(20)34-25-13-7-14-30-27(25)32-29(23)34/h1-17H
InChIKeyGPOJCNBWDXGJJC-UHFFFAOYSA-N
MW435.49 g/mol
LogP6.68
Rot. Bonds1

About 20-phenyl-3,5,10,12,20-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,21,23,25,27-tridecaene

20-phenyl-3,5,10,12,20-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,21,23,25,27-tridecaene (PubChem CID 158948075) has the molecular formula C29H17N5 and a molecular weight of 435.49 g/mol. Its IUPAC name is 20-phenyl-3,5,10,12,20-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,21,23,25,27-tridecaene.

Molecular Properties

Compound Name20-phenyl-3,5,10,12,20-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,21,23,25,27-tridecaene
PubChem CID158948075
Molecular FormulaC29H17N5
Molecular Weight435.49 g/mol
Exact Mass435.15
IUPAC Name20-phenyl-3,5,10,12,20-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,21,23,25,27-tridecaene
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)c2cccnc2n2c3cccnc3nc42)cc1
InChIInChI=1S/C29H17N5/c1-2-8-18(9-3-1)33-24-12-5-4-10-19(24)22-16-23-21(17-26(22)33)20-11-6-15-31-28(20)34-25-13-7-14-30-27(25)32-29(23)34/h1-17H
InChIKeyGPOJCNBWDXGJJC-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 20-phenyl-3,5,10,12,20-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,21,23,25,27-tridecaene with MolForge

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Related Compounds

7,17-diphenyl-7,17,22,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30(35),31,33-hexadecaene
CID 140956283
23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene
CID 140956768
3,7-diphenyl-3,7,22,24,29,34-hexazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 160933180
23-phenyl-6,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 140956310
13,17-diphenyl-13,17,25,27,32,34-hexazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;14,17-diphenyl-14,17,25,27,32,34-hexazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,25,27,32,34-pentazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,25,27,32,34-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 159886468
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenyl-8,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 139524704
7,17-diphenyl-7,17,22,29-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene
CID 140956548
9-phenylpyrido[2,3-b]indole
CID 15939260
6-(3-carbazol-9-ylcarbazol-9-yl)-9-phenylpyrido[2,3-b]indole
CID 168845228
13-phenyl-13,22,26,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 157278206
5-phenyl-11-pyrido[2,3-d]pyrimidin-4-ylindolo[3,2-b]carbazole
CID 145010179
19-phenyl-3,5,10,19-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11,13,15,18(26),20,22,24,27-tridecaene
CID 161259395

Frequently Asked Questions

What is the IUPAC name of 20-phenyl-3,5,10,12,20-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,21,23,25,27-tridecaene?
The IUPAC name of 20-phenyl-3,5,10,12,20-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,21,23,25,27-tridecaene (CID 158948075) is 20-phenyl-3,5,10,12,20-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,21,23,25,27-tridecaene.
What is the SMILES notation for 20-phenyl-3,5,10,12,20-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,21,23,25,27-tridecaene?
The canonical SMILES for 20-phenyl-3,5,10,12,20-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,21,23,25,27-tridecaene is c1ccc(-n2c3ccccc3c3cc4c(cc32)c2cccnc2n2c3cccnc3nc42)cc1.
What is the InChIKey of 20-phenyl-3,5,10,12,20-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,21,23,25,27-tridecaene?
The InChIKey is GPOJCNBWDXGJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N5/c1-2-8-18(9-3-1)33-24-12-5-4-10-19(24)22-16-23-21(17-26(22)33)20-11-6-15-31-28(20)34-25-13-7-14-30-27(25)32-29(23)34/h1-17H.
What are the key properties of 20-phenyl-3,5,10,12,20-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,21,23,25,27-tridecaene?
20-phenyl-3,5,10,12,20-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,21,23,25,27-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 20-phenyl-3,5,10,12,20-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,21,23,25,27-tridecaene is sourced from PubChem (CID 158948075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).