CID 101473014

C42H41P+2 — CID 101473014

IUPAC—
SMILESCCCC[P+]1(CCCC)CC2=C(c3ccccc3[C+]=C2c2ccccc2)c2c(c(-c3ccccc3)cc3ccccc23)C1
InChIInChI=1S/C42H41P/c1-3-5-25-43(26-6-4-2)29-39-37(31-17-9-7-10-18-31)27-33-21-13-15-23-35(33)41(39)42-36-24-16-14-22-34(36)28-38(40(42)30-43)32-19-11-8-12-20-32/h7-24,27H,3-6,25-26,29-30H2,1-2H3/q+2
InChIKeyPTHNAJKDVXKHHG-UHFFFAOYSA-N
MW576.76 g/mol
LogP11.69
Rot. Bonds8

About CID 101473014

CID 101473014 (PubChem CID 101473014) has the molecular formula C42H41P+2 and a molecular weight of 576.76 g/mol.

Molecular Properties

Compound NameCID 101473014
PubChem CID101473014
Molecular FormulaC42H41P+2
Molecular Weight576.76 g/mol
Exact Mass576.29
IUPAC Name—
SMILESCCCC[P+]1(CCCC)CC2=C(c3ccccc3[C+]=C2c2ccccc2)c2c(c(-c3ccccc3)cc3ccccc23)C1
InChIInChI=1S/C42H41P/c1-3-5-25-43(26-6-4-2)29-39-37(31-17-9-7-10-18-31)27-33-21-13-15-23-35(33)41(39)42-36-24-16-14-22-34(36)28-38(40(42)30-43)32-19-11-8-12-20-32/h7-24,27H,3-6,25-26,29-30H2,1-2H3/q+2
InChIKeyPTHNAJKDVXKHHG-UHFFFAOYSA-N
XLogP11.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.76
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

13,13-dibutyl-10,16-diphenyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide
CID 159201858
13,13-dibutyl-10,16-bis(4-phenylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide
CID 11228121
4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol
CID 11216665
[(13R,17S)-10,20-diphenyl-15-hexacyclo[17.8.0.02,11.03,8.013,17.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaenyl]-trimethylsilane
CID 164672219
10,13,16-triphenyl-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 102315162
[1-[2-(diphenylphosphanylmethyl)-3-phenylnaphthalen-1-yl]-3-phenylnaphthalen-2-yl]methyl-diphenylphosphane;tetrakis(2-ethyl-1-(2-ethyl-3-phenylnaphthalen-1-yl)-3-phenylnaphthalene)
CID 162119112
13,13-dibutyl-10,16-bis(4-methylsulfonylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 11297316
1-naphthalen-1-yl-3-phenylnaphthalen-2-ol
CID 11982733
13,13-dibutyl-10,16-bis[4-(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide
CID 159582930
CID 134953859
CID 134953859
4-phenylbenzo[e][1]benzofuran-1-one
CID 70541028
13-butyl-10,16-bis(4-nitrophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 134405281

Frequently Asked Questions

What is the IUPAC name of CID 101473014?
The IUPAC name of CID 101473014 (CID 101473014) is not available.
What is the SMILES notation for CID 101473014?
The canonical SMILES for CID 101473014 is CCCC[P+]1(CCCC)CC2=C(c3ccccc3[C+]=C2c2ccccc2)c2c(c(-c3ccccc3)cc3ccccc23)C1.
What is the InChIKey of CID 101473014?
The InChIKey is PTHNAJKDVXKHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41P/c1-3-5-25-43(26-6-4-2)29-39-37(31-17-9-7-10-18-31)27-33-21-13-15-23-35(33)41(39)42-36-24-16-14-22-34(36)28-38(40(42)30-43)32-19-11-8-12-20-32/h7-24,27H,3-6,25-26,29-30H2,1-2H3/q+2.
What are the key properties of CID 101473014?
CID 101473014 has a molecular weight of 576.76 g/mol, XLogP of 11.69, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101473014 is sourced from PubChem (CID 101473014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).