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

C42H25N5 — CID 158739684

IUPAC13,16-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
SMILESc1ccc(-n2c3ccccc3c3ccc4c5c6c7cnccc7n7c8ccccc8nc7c6ccc5n(-c5ccccc5)c4c32)cc1
InChIInChI=1S/C42H25N5/c1-3-11-26(12-4-1)45-34-17-9-7-15-28(34)29-19-20-30-39-37(46(41(30)40(29)45)27-13-5-2-6-14-27)22-21-31-38(39)32-25-43-24-23-35(32)47-36-18-10-8-16-33(36)44-42(31)47/h1-25H
InChIKeyCWNIXXSLYWDRBP-UHFFFAOYSA-N
MW599.70 g/mol
LogP10.38
Rot. Bonds2

About 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

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 (PubChem CID 158739684) has the molecular formula C42H25N5 and a molecular weight of 599.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13,16-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
PubChem CID158739684
Molecular FormulaC42H25N5
Molecular Weight599.70 g/mol
Exact Mass599.21
IUPAC Name13,16-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
SMILESc1ccc(-n2c3ccccc3c3ccc4c5c6c7cnccc7n7c8ccccc8nc7c6ccc5n(-c5ccccc5)c4c32)cc1
InChIInChI=1S/C42H25N5/c1-3-11-26(12-4-1)45-34-17-9-7-15-28(34)29-19-20-30-39-37(46(41(30)40(29)45)27-13-5-2-6-14-27)22-21-31-38(39)32-25-43-24-23-35(32)47-36-18-10-8-16-33(36)44-42(31)47/h1-25H
InChIKeyCWNIXXSLYWDRBP-UHFFFAOYSA-N
XLogP10.38
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.70
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-3,8,22,27,29,33-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
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
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
14,17-diphenyl-14,17,23,27,31,34-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
CID 158449398
19-phenyl-3,7,10,13,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene
CID 158405260
19,34-diphenyl-2,9,19,34-tetrazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.027,35.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),13,15,17,21,25,27(35),28,30,32-hexadecaene
CID 159807385
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
4,32-diphenyl-4,15,22,32-tetrazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),26,28,30,34-hexadecaene
CID 159338082
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
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
20-phenyl-2,9,13,20-tetrazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11(16),12,14,18,21,23,25,27-tridecaene
CID 163695553

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3ccccc3c3ccc4c5c6c7cnccc7n7c8ccccc8nc7c6ccc5n(-c5ccccc5)c4c32)cc1.
What is the InChIKey of 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?
The InChIKey is CWNIXXSLYWDRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N5/c1-3-11-26(12-4-1)45-34-17-9-7-15-28(34)29-19-20-30-39-37(46(41(30)40(29)45)27-13-5-2-6-14-27)22-21-31-38(39)32-25-43-24-23-35(32)47-36-18-10-8-16-33(36)44-42(31)47/h1-25H.
What are the key properties of 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?
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 has a molecular weight of 599.70 g/mol, XLogP of 10.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158739684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).