[3-[6-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]-2-pyridinyl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane

C28H38N5OP — CID 126598191

IUPAC[3-[6-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]-2-pyridinyl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane
SMILESCC1(C)CCCc2c1nn(P)c2-c1cccc(-c2c3c(nn2C2CCCCO2)C(C)(C)CCC3)n1
InChIInChI=1S/C28H38N5OP/c1-27(2)15-8-10-18-23(32(30-25(18)27)22-14-5-6-17-34-22)20-12-7-13-21(29-20)24-19-11-9-16-28(3,4)26(19)31-33(24)35/h7,12-13,22H,5-6,8-11,14-17,35H2,1-4H3
InChIKeyXPKBFAWOIRPKDO-UHFFFAOYSA-N
MW491.62 g/mol
LogP6.37
Rot. Bonds3

About [3-[6-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]-2-pyridinyl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane

[3-[6-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]-2-pyridinyl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane (PubChem CID 126598191) has the molecular formula C28H38N5OP and a molecular weight of 491.62 g/mol. Its IUPAC name is [3-[6-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]-2-pyridinyl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane.

Molecular Properties

Compound Name[3-[6-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]-2-pyridinyl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane
PubChem CID126598191
Molecular FormulaC28H38N5OP
Molecular Weight491.62 g/mol
Exact Mass491.28
IUPAC Name[3-[6-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]-2-pyridinyl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane
SMILESCC1(C)CCCc2c1nn(P)c2-c1cccc(-c2c3c(nn2C2CCCCO2)C(C)(C)CCC3)n1
InChIInChI=1S/C28H38N5OP/c1-27(2)15-8-10-18-23(32(30-25(18)27)22-14-5-6-17-34-22)20-12-7-13-21(29-20)24-19-11-9-16-28(3,4)26(19)31-33(24)35/h7,12-13,22H,5-6,8-11,14-17,35H2,1-4H3
InChIKeyXPKBFAWOIRPKDO-UHFFFAOYSA-N
XLogP6.37
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[6-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]-2-pyridinyl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]-2-pyridinyl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane?
The IUPAC name of [3-[6-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]-2-pyridinyl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane (CID 126598191) is [3-[6-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]-2-pyridinyl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane.
What is the SMILES notation for [3-[6-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]-2-pyridinyl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane?
The canonical SMILES for [3-[6-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]-2-pyridinyl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane is CC1(C)CCCc2c1nn(P)c2-c1cccc(-c2c3c(nn2C2CCCCO2)C(C)(C)CCC3)n1.
What is the InChIKey of [3-[6-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]-2-pyridinyl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane?
The InChIKey is XPKBFAWOIRPKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N5OP/c1-27(2)15-8-10-18-23(32(30-25(18)27)22-14-5-6-17-34-22)20-12-7-13-21(29-20)24-19-11-9-16-28(3,4)26(19)31-33(24)35/h7,12-13,22H,5-6,8-11,14-17,35H2,1-4H3.
What are the key properties of [3-[6-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]-2-pyridinyl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane?
[3-[6-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]-2-pyridinyl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane has a molecular weight of 491.62 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]-2-pyridinyl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane is sourced from PubChem (CID 126598191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).