tert-butyl [(3-nitroanthracen-2-yl)-phenylmethyl] carbonate;tert-butyl [(2-nitrophenanthren-3-yl)-phenylmethyl] carbonate;tert-butyl [(3-nitrophenanthren-2-yl)-phenylmethyl] carbonate

C78H69N3O15 — CID 159120753

IUPACtert-butyl [(3-nitroanthracen-2-yl)-phenylmethyl] carbonate;tert-butyl [(2-nitrophenanthren-3-yl)-phenylmethyl] carbonate;tert-butyl [(3-nitrophenanthren-2-yl)-phenylmethyl] carbonate
SMILESCC(C)(C)OC(=O)OC(c1ccccc1)c1cc2c(ccc3ccccc32)cc1[N+](=O)[O-].CC(C)(C)OC(=O)OC(c1ccccc1)c1cc2cc3ccccc3cc2cc1[N+](=O)[O-].CC(C)(C)OC(=O)OC(c1ccccc1)c1cc2ccc3ccccc3c2cc1[N+](=O)[O-]
InChIInChI=1S/3C26H23NO5/c1-26(2,3)32-25(28)31-24(18-10-5-4-6-11-18)22-16-21-19(15-23(22)27(29)30)14-13-17-9-7-8-12-20(17)21;1-26(2,3)32-25(28)31-24(18-10-5-4-6-11-18)22-15-19-14-13-17-9-7-8-12-20(17)21(19)16-23(22)27(29)30;1-26(2,3)32-25(28)31-24(17-9-5-4-6-10-17)22-15-20-13-18-11-7-8-12-19(18)14-21(20)16-23(22)27(29)30/h3*4-16,24H,1-3H3
InChIKeyKFQXLYBOBMBKGM-UHFFFAOYSA-N
MW1288.42 g/mol
LogP20.83
Rot. Bonds12

About tert-butyl [(3-nitroanthracen-2-yl)-phenylmethyl] carbonate;tert-butyl [(2-nitrophenanthren-3-yl)-phenylmethyl] carbonate;tert-butyl [(3-nitrophenanthren-2-yl)-phenylmethyl] carbonate

tert-butyl [(3-nitroanthracen-2-yl)-phenylmethyl] carbonate;tert-butyl [(2-nitrophenanthren-3-yl)-phenylmethyl] carbonate;tert-butyl [(3-nitrophenanthren-2-yl)-phenylmethyl] carbonate (PubChem CID 159120753) has the molecular formula C78H69N3O15 and a molecular weight of 1288.42 g/mol. Its IUPAC name is tert-butyl [(3-nitroanthracen-2-yl)-phenylmethyl] carbonate;tert-butyl [(2-nitrophenanthren-3-yl)-phenylmethyl] carbonate;tert-butyl [(3-nitrophenanthren-2-yl)-phenylmethyl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3-nitroanthracen-2-yl)-phenylmethyl] carbonate;tert-butyl [(2-nitrophenanthren-3-yl)-phenylmethyl] carbonate;tert-butyl [(3-nitrophenanthren-2-yl)-phenylmethyl] carbonate
PubChem CID159120753
Molecular FormulaC78H69N3O15
Molecular Weight1288.42 g/mol
Exact Mass1287.47
IUPAC Nametert-butyl [(3-nitroanthracen-2-yl)-phenylmethyl] carbonate;tert-butyl [(2-nitrophenanthren-3-yl)-phenylmethyl] carbonate;tert-butyl [(3-nitrophenanthren-2-yl)-phenylmethyl] carbonate
SMILESCC(C)(C)OC(=O)OC(c1ccccc1)c1cc2c(ccc3ccccc32)cc1[N+](=O)[O-].CC(C)(C)OC(=O)OC(c1ccccc1)c1cc2cc3ccccc3cc2cc1[N+](=O)[O-].CC(C)(C)OC(=O)OC(c1ccccc1)c1cc2ccc3ccccc3c2cc1[N+](=O)[O-]
InChIInChI=1S/3C26H23NO5/c1-26(2,3)32-25(28)31-24(18-10-5-4-6-11-18)22-16-21-19(15-23(22)27(29)30)14-13-17-9-7-8-12-20(17)21;1-26(2,3)32-25(28)31-24(18-10-5-4-6-11-18)22-15-19-14-13-17-9-7-8-12-20(17)21(19)16-23(22)27(29)30;1-26(2,3)32-25(28)31-24(17-9-5-4-6-10-17)22-15-20-13-18-11-7-8-12-19(18)14-21(20)16-23(22)27(29)30/h3*4-16,24H,1-3H3
InChIKeyKFQXLYBOBMBKGM-UHFFFAOYSA-N
XLogP20.83
TPSA236.01 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.42
LogP ≤ 520.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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(3-nitronaphthalen-2-yl)methanol
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chrysene;6-nitrochrysene
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CID 101370925
(2-nitronaphthalen-1-yl) trifluoromethanesulfonate
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methane;6-nitrochrysene
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1-methoxy-2-nitronaphthalene
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1-O-benzhydryl 3-O-tert-butyl propanedioate
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tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate
CID 141402586
tert-butyl [(1R,5R)-3-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,5-diphenylpentyl] carbonate
CID 10695604

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3-nitroanthracen-2-yl)-phenylmethyl] carbonate;tert-butyl [(2-nitrophenanthren-3-yl)-phenylmethyl] carbonate;tert-butyl [(3-nitrophenanthren-2-yl)-phenylmethyl] carbonate?
The IUPAC name of tert-butyl [(3-nitroanthracen-2-yl)-phenylmethyl] carbonate;tert-butyl [(2-nitrophenanthren-3-yl)-phenylmethyl] carbonate;tert-butyl [(3-nitrophenanthren-2-yl)-phenylmethyl] carbonate (CID 159120753) is tert-butyl [(3-nitroanthracen-2-yl)-phenylmethyl] carbonate;tert-butyl [(2-nitrophenanthren-3-yl)-phenylmethyl] carbonate;tert-butyl [(3-nitrophenanthren-2-yl)-phenylmethyl] carbonate.
What is the SMILES notation for tert-butyl [(3-nitroanthracen-2-yl)-phenylmethyl] carbonate;tert-butyl [(2-nitrophenanthren-3-yl)-phenylmethyl] carbonate;tert-butyl [(3-nitrophenanthren-2-yl)-phenylmethyl] carbonate?
The canonical SMILES for tert-butyl [(3-nitroanthracen-2-yl)-phenylmethyl] carbonate;tert-butyl [(2-nitrophenanthren-3-yl)-phenylmethyl] carbonate;tert-butyl [(3-nitrophenanthren-2-yl)-phenylmethyl] carbonate is CC(C)(C)OC(=O)OC(c1ccccc1)c1cc2c(ccc3ccccc32)cc1[N+](=O)[O-].CC(C)(C)OC(=O)OC(c1ccccc1)c1cc2cc3ccccc3cc2cc1[N+](=O)[O-].CC(C)(C)OC(=O)OC(c1ccccc1)c1cc2ccc3ccccc3c2cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl [(3-nitroanthracen-2-yl)-phenylmethyl] carbonate;tert-butyl [(2-nitrophenanthren-3-yl)-phenylmethyl] carbonate;tert-butyl [(3-nitrophenanthren-2-yl)-phenylmethyl] carbonate?
The InChIKey is KFQXLYBOBMBKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H23NO5/c1-26(2,3)32-25(28)31-24(18-10-5-4-6-11-18)22-16-21-19(15-23(22)27(29)30)14-13-17-9-7-8-12-20(17)21;1-26(2,3)32-25(28)31-24(18-10-5-4-6-11-18)22-15-19-14-13-17-9-7-8-12-20(17)21(19)16-23(22)27(29)30;1-26(2,3)32-25(28)31-24(17-9-5-4-6-10-17)22-15-20-13-18-11-7-8-12-19(18)14-21(20)16-23(22)27(29)30/h3*4-16,24H,1-3H3.
What are the key properties of tert-butyl [(3-nitroanthracen-2-yl)-phenylmethyl] carbonate;tert-butyl [(2-nitrophenanthren-3-yl)-phenylmethyl] carbonate;tert-butyl [(3-nitrophenanthren-2-yl)-phenylmethyl] carbonate?
tert-butyl [(3-nitroanthracen-2-yl)-phenylmethyl] carbonate;tert-butyl [(2-nitrophenanthren-3-yl)-phenylmethyl] carbonate;tert-butyl [(3-nitrophenanthren-2-yl)-phenylmethyl] carbonate has a molecular weight of 1288.42 g/mol, XLogP of 20.83, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(3-nitroanthracen-2-yl)-phenylmethyl] carbonate;tert-butyl [(2-nitrophenanthren-3-yl)-phenylmethyl] carbonate;tert-butyl [(3-nitrophenanthren-2-yl)-phenylmethyl] carbonate is sourced from PubChem (CID 159120753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).