22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene — IUPAC name, SMILES, InChIKey & properties

Name: 22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene

22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene (PubChem CID 160725206) has the molecular formula C62H36N8 and a molecular weight of 893.03 g/mol. Its IUPAC name is 22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene.

Molecular Properties

Compound Name	22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
PubChem CID	160725206
Molecular Formula	C62H36N8
Molecular Weight	893.03 g/mol
Exact Mass	892.31
IUPAC Name	22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
SMILES	c1ccc2c(c1)Cc1cc3c(cc1-2)Cc1c-3ccc2c3ncccc3n3c4cnccc4nc3c12.c1ccc2c(c1)Cc1ccc3c(c1-2)Cc1c-3ccc2c3ncccc3n3c4cnccc4nc3c12
InChI	InChI=1S/2C31H18N4/c1-2-5-19-17(4-1)14-18-7-8-20-21-9-10-22-29(24(21)15-23(20)28(18)19)31-34-25-11-13-32-16-27(25)35(31)26-6-3-12-33-30(22)26;1-2-5-20-17(4-1)12-18-13-24-19(14-23(18)20)15-25-21(24)7-8-22-29(25)31-34-26-9-11-32-16-28(26)35(31)27-6-3-10-33-30(22)27/h1-13,16H,14-15H2;1-11,13-14,16H,12,15H2
InChIKey	RTPRLAQGRGMWHQ-UHFFFAOYSA-N
XLogP	13.45
TPSA	86.16 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.03
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Analyze 22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene?

The IUPAC name of 22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene (CID 160725206) is 22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene.

What is the SMILES notation for 22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene?

The canonical SMILES for 22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene is c1ccc2c(c1)Cc1cc3c(cc1-2)Cc1c-3ccc2c3ncccc3n3c4cnccc4nc3c12.c1ccc2c(c1)Cc1ccc3c(c1-2)Cc1c-3ccc2c3ncccc3n3c4cnccc4nc3c12.

What is the InChIKey of 22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene?

The InChIKey is RTPRLAQGRGMWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H18N4/c1-2-5-19-17(4-1)14-18-7-8-20-21-9-10-22-29(24(21)15-23(20)28(18)19)31-34-25-11-13-32-16-27(25)35(31)26-6-3-12-33-30(22)26;1-2-5-20-17(4-1)12-18-13-24-19(14-23(18)20)15-25-21(24)7-8-22-29(25)31-34-26-9-11-32-16-28(26)35(31)27-6-3-10-33-30(22)27/h1-13,16H,14-15H2;1-11,13-14,16H,12,15H2.

What are the key properties of 22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene?

Where does this data come from?

All data for 22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;22,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene is sourced from PubChem (CID 160725206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).