9,16-ditert-butyl-28-nitro-3,22-dithiahexacyclo[22.3.1.05,14.08,13.011,20.012,17]octacosa-1(28),5(14),6,8(13),9,11(20),12(17),15,18,24,26-undecaene

C34H35NO2S2 — CID 101213793

IUPAC9,16-ditert-butyl-28-nitro-3,22-dithiahexacyclo[22.3.1.05,14.08,13.011,20.012,17]octacosa-1(28),5(14),6,8(13),9,11(20),12(17),15,18,24,26-undecaene
SMILESCC(C)(C)c1cc2c3ccc4c(C(C)(C)C)cc5c(ccc1c5c24)CSCc1cccc(c1[N+](=O)[O-])CSC3
InChIInChI=1S/C34H35NO2S2/c1-33(2,3)28-14-26-20-11-13-25-29(34(4,5)6)15-27-21(10-12-24(28)30(27)31(25)26)17-39-19-23-9-7-8-22(18-38-16-20)32(23)35(36)37/h7-15H,16-19H2,1-6H3
InChIKeyVPRZOGFAEUTNTJ-UHFFFAOYSA-N
MW553.79 g/mol
LogP10.27
Rot. Bonds1

About 9,16-ditert-butyl-28-nitro-3,22-dithiahexacyclo[22.3.1.05,14.08,13.011,20.012,17]octacosa-1(28),5(14),6,8(13),9,11(20),12(17),15,18,24,26-undecaene

9,16-ditert-butyl-28-nitro-3,22-dithiahexacyclo[22.3.1.05,14.08,13.011,20.012,17]octacosa-1(28),5(14),6,8(13),9,11(20),12(17),15,18,24,26-undecaene (PubChem CID 101213793) has the molecular formula C34H35NO2S2 and a molecular weight of 553.79 g/mol. Its IUPAC name is 9,16-ditert-butyl-28-nitro-3,22-dithiahexacyclo[22.3.1.05,14.08,13.011,20.012,17]octacosa-1(28),5(14),6,8(13),9,11(20),12(17),15,18,24,26-undecaene.

Molecular Properties

Compound Name9,16-ditert-butyl-28-nitro-3,22-dithiahexacyclo[22.3.1.05,14.08,13.011,20.012,17]octacosa-1(28),5(14),6,8(13),9,11(20),12(17),15,18,24,26-undecaene
PubChem CID101213793
Molecular FormulaC34H35NO2S2
Molecular Weight553.79 g/mol
Exact Mass553.21
IUPAC Name9,16-ditert-butyl-28-nitro-3,22-dithiahexacyclo[22.3.1.05,14.08,13.011,20.012,17]octacosa-1(28),5(14),6,8(13),9,11(20),12(17),15,18,24,26-undecaene
SMILESCC(C)(C)c1cc2c3ccc4c(C(C)(C)C)cc5c(ccc1c5c24)CSCc1cccc(c1[N+](=O)[O-])CSC3
InChIInChI=1S/C34H35NO2S2/c1-33(2,3)28-14-26-20-11-13-25-29(34(4,5)6)15-27-21(10-12-24(28)30(27)31(25)26)17-39-19-23-9-7-8-22(18-38-16-20)32(23)35(36)37/h7-15H,16-19H2,1-6H3
InChIKeyVPRZOGFAEUTNTJ-UHFFFAOYSA-N
XLogP10.27
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.79
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,16-ditert-butyl-28-nitro-3,22-dithiahexacyclo[22.3.1.05,14.08,13.011,20.012,17]octacosa-1(28),5(14),6,8(13),9,11(20),12(17),15,18,24,26-undecaene with MolForge

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Related Compounds

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CID 11570146
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CID 69294606
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CID 69307792
7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene
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Frequently Asked Questions

What is the IUPAC name of 9,16-ditert-butyl-28-nitro-3,22-dithiahexacyclo[22.3.1.05,14.08,13.011,20.012,17]octacosa-1(28),5(14),6,8(13),9,11(20),12(17),15,18,24,26-undecaene?
The IUPAC name of 9,16-ditert-butyl-28-nitro-3,22-dithiahexacyclo[22.3.1.05,14.08,13.011,20.012,17]octacosa-1(28),5(14),6,8(13),9,11(20),12(17),15,18,24,26-undecaene (CID 101213793) is 9,16-ditert-butyl-28-nitro-3,22-dithiahexacyclo[22.3.1.05,14.08,13.011,20.012,17]octacosa-1(28),5(14),6,8(13),9,11(20),12(17),15,18,24,26-undecaene.
What is the SMILES notation for 9,16-ditert-butyl-28-nitro-3,22-dithiahexacyclo[22.3.1.05,14.08,13.011,20.012,17]octacosa-1(28),5(14),6,8(13),9,11(20),12(17),15,18,24,26-undecaene?
The canonical SMILES for 9,16-ditert-butyl-28-nitro-3,22-dithiahexacyclo[22.3.1.05,14.08,13.011,20.012,17]octacosa-1(28),5(14),6,8(13),9,11(20),12(17),15,18,24,26-undecaene is CC(C)(C)c1cc2c3ccc4c(C(C)(C)C)cc5c(ccc1c5c24)CSCc1cccc(c1[N+](=O)[O-])CSC3.
What is the InChIKey of 9,16-ditert-butyl-28-nitro-3,22-dithiahexacyclo[22.3.1.05,14.08,13.011,20.012,17]octacosa-1(28),5(14),6,8(13),9,11(20),12(17),15,18,24,26-undecaene?
The InChIKey is VPRZOGFAEUTNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO2S2/c1-33(2,3)28-14-26-20-11-13-25-29(34(4,5)6)15-27-21(10-12-24(28)30(27)31(25)26)17-39-19-23-9-7-8-22(18-38-16-20)32(23)35(36)37/h7-15H,16-19H2,1-6H3.
What are the key properties of 9,16-ditert-butyl-28-nitro-3,22-dithiahexacyclo[22.3.1.05,14.08,13.011,20.012,17]octacosa-1(28),5(14),6,8(13),9,11(20),12(17),15,18,24,26-undecaene?
9,16-ditert-butyl-28-nitro-3,22-dithiahexacyclo[22.3.1.05,14.08,13.011,20.012,17]octacosa-1(28),5(14),6,8(13),9,11(20),12(17),15,18,24,26-undecaene has a molecular weight of 553.79 g/mol, XLogP of 10.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,16-ditert-butyl-28-nitro-3,22-dithiahexacyclo[22.3.1.05,14.08,13.011,20.012,17]octacosa-1(28),5(14),6,8(13),9,11(20),12(17),15,18,24,26-undecaene is sourced from PubChem (CID 101213793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).