2,7,12-tris(4-tert-butylphenyl)-4-nitro-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaene

C45H46N4O2 — CID 102435837

IUPAC2,7,12-tris(4-tert-butylphenyl)-4-nitro-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaene
SMILESCC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4[nH]c(cc4[N+](=O)[O-])c(-c4ccc(C(C)(C)C)cc4)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C45H46N4O2/c1-43(2,3)30-16-10-27(11-17-30)39-33-22-23-35(46-33)40(28-12-18-31(19-13-28)44(4,5)6)37-26-38(49(50)51)42(48-37)41(36-25-24-34(39)47-36)29-14-20-32(21-15-29)45(7,8)9/h10-26,46,48H,1-9H3/b39-33+,39-34+,40-35-,40-37-,41-36-,42-41-
InChIKeyGNCMAFRWRFRNIP-FOPDTXJQSA-N
MW674.89 g/mol
LogP12.45
Rot. Bonds4

About 2,7,12-tris(4-tert-butylphenyl)-4-nitro-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaene

2,7,12-tris(4-tert-butylphenyl)-4-nitro-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaene (PubChem CID 102435837) has the molecular formula C45H46N4O2 and a molecular weight of 674.89 g/mol. Its IUPAC name is 2,7,12-tris(4-tert-butylphenyl)-4-nitro-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaene.

Molecular Properties

Compound Name2,7,12-tris(4-tert-butylphenyl)-4-nitro-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaene
PubChem CID102435837
Molecular FormulaC45H46N4O2
Molecular Weight674.89 g/mol
Exact Mass674.36
IUPAC Name2,7,12-tris(4-tert-butylphenyl)-4-nitro-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaene
SMILESCC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4[nH]c(cc4[N+](=O)[O-])c(-c4ccc(C(C)(C)C)cc4)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C45H46N4O2/c1-43(2,3)30-16-10-27(11-17-30)39-33-22-23-35(46-33)40(28-12-18-31(19-13-28)44(4,5)6)37-26-38(49(50)51)42(48-37)41(36-25-24-34(39)47-36)29-14-20-32(21-15-29)45(7,8)9/h10-26,46,48H,1-9H3/b39-33+,39-34+,40-35-,40-37-,41-36-,42-41-
InChIKeyGNCMAFRWRFRNIP-FOPDTXJQSA-N
XLogP12.45
TPSA87.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 512.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,7,12-tris(4-tert-butylphenyl)-4-nitro-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaene with MolForge

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Related Compounds

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5,10,15-tris(4-methylphenyl)-3-nitro-22,23-dihydro-21H-corrin
CID 136862430
5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin
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9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene
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5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
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2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
CID 102079866
5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin
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4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
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12-nitro-5,10,15,20-tetraphenyl-2,3-dithiophen-2-yl-21,23-dihydroporphyrin
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5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
7,14-dimethoxy-28-nitro-21,26,31,36-tetrakis(4-propan-2-ylphenyl)-37,38,39,40-tetrazanonacyclo[18.16.1.122,25.127,30.132,35.02,19.04,17.05,10.011,16]tetraconta-1(36),2(19),3,5(10),6,8,11(16),12,14,17,20,22(40),23,25,27,29,31,33,35(38)-nonadecaene
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Frequently Asked Questions

What is the IUPAC name of 2,7,12-tris(4-tert-butylphenyl)-4-nitro-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaene?
The IUPAC name of 2,7,12-tris(4-tert-butylphenyl)-4-nitro-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaene (CID 102435837) is 2,7,12-tris(4-tert-butylphenyl)-4-nitro-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaene.
What is the SMILES notation for 2,7,12-tris(4-tert-butylphenyl)-4-nitro-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaene?
The canonical SMILES for 2,7,12-tris(4-tert-butylphenyl)-4-nitro-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaene is CC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4[nH]c(cc4[N+](=O)[O-])c(-c4ccc(C(C)(C)C)cc4)c4ccc2[nH]4)C=C3)cc1.
What is the InChIKey of 2,7,12-tris(4-tert-butylphenyl)-4-nitro-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaene?
The InChIKey is GNCMAFRWRFRNIP-FOPDTXJQSA-N. The full InChI is InChI=1S/C45H46N4O2/c1-43(2,3)30-16-10-27(11-17-30)39-33-22-23-35(46-33)40(28-12-18-31(19-13-28)44(4,5)6)37-26-38(49(50)51)42(48-37)41(36-25-24-34(39)47-36)29-14-20-32(21-15-29)45(7,8)9/h10-26,46,48H,1-9H3/b39-33+,39-34+,40-35-,40-37-,41-36-,42-41-.
What are the key properties of 2,7,12-tris(4-tert-butylphenyl)-4-nitro-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaene?
2,7,12-tris(4-tert-butylphenyl)-4-nitro-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaene has a molecular weight of 674.89 g/mol, XLogP of 12.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12-tris(4-tert-butylphenyl)-4-nitro-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaene is sourced from PubChem (CID 102435837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).