11-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methyl-12-nitro-6-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),12-hexaene

C33H35NO2 — CID 11038131

IUPAC11-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methyl-12-nitro-6-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),12-hexaene
SMILESCc1cc2c3c(ccc(C(C)C)cc1-3)CC(c1cc(C)c3cc(C(C)C)ccc(C)c1-3)C([N+](=O)[O-])=C2
InChIInChI=1S/C33H35NO2/c1-18(2)23-9-8-20(5)32-27(14-23)22(7)13-30(32)29-16-25-11-10-24(19(3)4)15-28-21(6)12-26(33(25)28)17-31(29)34(35)36/h8-15,17-19,29H,16H2,1-7H3
InChIKeyANVPCEBBYFXNHV-UHFFFAOYSA-N
MW477.65 g/mol
LogP9.03
Rot. Bonds4

About 11-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methyl-12-nitro-6-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),12-hexaene

11-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methyl-12-nitro-6-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),12-hexaene (PubChem CID 11038131) has the molecular formula C33H35NO2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 11-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methyl-12-nitro-6-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),12-hexaene.

Molecular Properties

Compound Name11-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methyl-12-nitro-6-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),12-hexaene
PubChem CID11038131
Molecular FormulaC33H35NO2
Molecular Weight477.65 g/mol
Exact Mass477.27
IUPAC Name11-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methyl-12-nitro-6-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),12-hexaene
SMILESCc1cc2c3c(ccc(C(C)C)cc1-3)CC(c1cc(C)c3cc(C(C)C)ccc(C)c1-3)C([N+](=O)[O-])=C2
InChIInChI=1S/C33H35NO2/c1-18(2)23-9-8-20(5)32-27(14-23)22(7)13-30(32)29-16-25-11-10-24(19(3)4)15-28-21(6)12-26(33(25)28)17-31(29)34(35)36/h8-15,17-19,29H,16H2,1-7H3
InChIKeyANVPCEBBYFXNHV-UHFFFAOYSA-N
XLogP9.03
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-6-nitro-12-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),10,12-heptaene
CID 11821981

Frequently Asked Questions

What is the IUPAC name of 11-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methyl-12-nitro-6-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),12-hexaene?
The IUPAC name of 11-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methyl-12-nitro-6-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),12-hexaene (CID 11038131) is 11-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methyl-12-nitro-6-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),12-hexaene.
What is the SMILES notation for 11-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methyl-12-nitro-6-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),12-hexaene?
The canonical SMILES for 11-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methyl-12-nitro-6-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),12-hexaene is Cc1cc2c3c(ccc(C(C)C)cc1-3)CC(c1cc(C)c3cc(C(C)C)ccc(C)c1-3)C([N+](=O)[O-])=C2.
What is the InChIKey of 11-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methyl-12-nitro-6-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),12-hexaene?
The InChIKey is ANVPCEBBYFXNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO2/c1-18(2)23-9-8-20(5)32-27(14-23)22(7)13-30(32)29-16-25-11-10-24(19(3)4)15-28-21(6)12-26(33(25)28)17-31(29)34(35)36/h8-15,17-19,29H,16H2,1-7H3.
What are the key properties of 11-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methyl-12-nitro-6-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),12-hexaene?
11-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methyl-12-nitro-6-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),12-hexaene has a molecular weight of 477.65 g/mol, XLogP of 9.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methyl-12-nitro-6-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),12-hexaene is sourced from PubChem (CID 11038131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).