6-(4-tert-butylphenyl)-5-(4-hexan-3-yloxyphenyl)-1-phosphanyl-8,9-dihydro-7H-benzo[7]annulen-2-amine

C33H42NOP — CID 166841551

IUPAC6-(4-tert-butylphenyl)-5-(4-hexan-3-yloxyphenyl)-1-phosphanyl-8,9-dihydro-7H-benzo[7]annulen-2-amine
SMILESCCCC(CC)Oc1ccc(C2=C(c3ccc(C(C)(C)C)cc3)CCCc3c2ccc(N)c3P)cc1
InChIInChI=1S/C33H42NOP/c1-6-9-25(7-2)35-26-18-14-23(15-19-26)31-27(22-12-16-24(17-13-22)33(3,4)5)10-8-11-29-28(31)20-21-30(34)32(29)36/h12-21,25H,6-11,34,36H2,1-5H3
InChIKeyCQRWILCSCMPDPG-UHFFFAOYSA-N
MW499.68 g/mol
LogP8.32
Rot. Bonds7

About 6-(4-tert-butylphenyl)-5-(4-hexan-3-yloxyphenyl)-1-phosphanyl-8,9-dihydro-7H-benzo[7]annulen-2-amine

6-(4-tert-butylphenyl)-5-(4-hexan-3-yloxyphenyl)-1-phosphanyl-8,9-dihydro-7H-benzo[7]annulen-2-amine (PubChem CID 166841551) has the molecular formula C33H42NOP and a molecular weight of 499.68 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-5-(4-hexan-3-yloxyphenyl)-1-phosphanyl-8,9-dihydro-7H-benzo[7]annulen-2-amine.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-5-(4-hexan-3-yloxyphenyl)-1-phosphanyl-8,9-dihydro-7H-benzo[7]annulen-2-amine
PubChem CID166841551
Molecular FormulaC33H42NOP
Molecular Weight499.68 g/mol
Exact Mass499.30
IUPAC Name6-(4-tert-butylphenyl)-5-(4-hexan-3-yloxyphenyl)-1-phosphanyl-8,9-dihydro-7H-benzo[7]annulen-2-amine
SMILESCCCC(CC)Oc1ccc(C2=C(c3ccc(C(C)(C)C)cc3)CCCc3c2ccc(N)c3P)cc1
InChIInChI=1S/C33H42NOP/c1-6-9-25(7-2)35-26-18-14-23(15-19-26)31-27(22-12-16-24(17-13-22)33(3,4)5)10-8-11-29-28(31)20-21-30(34)32(29)36/h12-21,25H,6-11,34,36H2,1-5H3
InChIKeyCQRWILCSCMPDPG-UHFFFAOYSA-N
XLogP8.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-5-(4-hexan-3-yloxyphenyl)-1-phosphanyl-8,9-dihydro-7H-benzo[7]annulen-2-amine?
The IUPAC name of 6-(4-tert-butylphenyl)-5-(4-hexan-3-yloxyphenyl)-1-phosphanyl-8,9-dihydro-7H-benzo[7]annulen-2-amine (CID 166841551) is 6-(4-tert-butylphenyl)-5-(4-hexan-3-yloxyphenyl)-1-phosphanyl-8,9-dihydro-7H-benzo[7]annulen-2-amine.
What is the SMILES notation for 6-(4-tert-butylphenyl)-5-(4-hexan-3-yloxyphenyl)-1-phosphanyl-8,9-dihydro-7H-benzo[7]annulen-2-amine?
The canonical SMILES for 6-(4-tert-butylphenyl)-5-(4-hexan-3-yloxyphenyl)-1-phosphanyl-8,9-dihydro-7H-benzo[7]annulen-2-amine is CCCC(CC)Oc1ccc(C2=C(c3ccc(C(C)(C)C)cc3)CCCc3c2ccc(N)c3P)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)-5-(4-hexan-3-yloxyphenyl)-1-phosphanyl-8,9-dihydro-7H-benzo[7]annulen-2-amine?
The InChIKey is CQRWILCSCMPDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42NOP/c1-6-9-25(7-2)35-26-18-14-23(15-19-26)31-27(22-12-16-24(17-13-22)33(3,4)5)10-8-11-29-28(31)20-21-30(34)32(29)36/h12-21,25H,6-11,34,36H2,1-5H3.
What are the key properties of 6-(4-tert-butylphenyl)-5-(4-hexan-3-yloxyphenyl)-1-phosphanyl-8,9-dihydro-7H-benzo[7]annulen-2-amine?
6-(4-tert-butylphenyl)-5-(4-hexan-3-yloxyphenyl)-1-phosphanyl-8,9-dihydro-7H-benzo[7]annulen-2-amine has a molecular weight of 499.68 g/mol, XLogP of 8.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-5-(4-hexan-3-yloxyphenyl)-1-phosphanyl-8,9-dihydro-7H-benzo[7]annulen-2-amine is sourced from PubChem (CID 166841551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).