13-(2,3,4,5,6-pentadeuteriophenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

C28H21P — CID 12990043

IUPAC13-(2,3,4,5,6-pentadeuteriophenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILES[2H]c1c([2H])c([2H])c(P2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)c([2H])c1[2H]
InChIInChI=1S/C28H21P/c1-2-10-24(11-3-1)29-18-22-16-14-20-8-4-6-12-25(20)27(22)28-23(19-29)17-15-21-9-5-7-13-26(21)28/h1-17H,18-19H2/i1D,2D,3D,10D,11D
InChIKeyNHIVGNHRQMUGNK-PDNVFQDQSA-N
MW393.48 g/mol
LogP7.48
Rot. Bonds1

About 13-(2,3,4,5,6-pentadeuteriophenyl)-13-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-(2,3,4,5,6-pentadeuteriophenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (PubChem CID 12990043) has the molecular formula C28H21P and a molecular weight of 393.48 g/mol. Its IUPAC name is 13-(2,3,4,5,6-pentadeuteriophenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

Molecular Properties

Compound Name13-(2,3,4,5,6-pentadeuteriophenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
PubChem CID12990043
Molecular FormulaC28H21P
Molecular Weight393.48 g/mol
Exact Mass393.17
IUPAC Name13-(2,3,4,5,6-pentadeuteriophenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILES[2H]c1c([2H])c([2H])c(P2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)c([2H])c1[2H]
InChIInChI=1S/C28H21P/c1-2-10-24(11-3-1)29-18-22-16-14-20-8-4-6-12-25(20)27(22)28-23(19-29)17-15-21-9-5-7-13-26(21)28/h1-17H,18-19H2/i1D,2D,3D,10D,11D
InChIKeyNHIVGNHRQMUGNK-PDNVFQDQSA-N
XLogP7.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 13-(2,3,4,5,6-pentadeuteriophenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
CID 2801713
N,N-diethyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
CID 11280547
heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene
CID 11954527
5-methylbenzo[b]phosphindole;13-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 158966433
N-(3,5-dimethylphenyl)-N-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
CID 134957324
bis(13-cyclopenta-2,4-dien-1-yl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene);iron
CID 170907168
cis-(1R,2S)-1-N,2-N-bis(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexane-1,2-diamine
CID 101184623
2-butoxy-6-(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)pyridine
CID 101429910
13-[2-(21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaen-13-yl)phenyl]-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 123315787
13-methyl-13-silapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 100921438
(12S)-12-benzyl-13-phenyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 101372626
(Z)-N-[(Z)-2,3-dihydro-1H-phenanthren-4-ylideneamino]-2,3-dihydro-1H-phenanthren-4-imine
CID 6152349

Frequently Asked Questions

What is the IUPAC name of 13-(2,3,4,5,6-pentadeuteriophenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The IUPAC name of 13-(2,3,4,5,6-pentadeuteriophenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (CID 12990043) is 13-(2,3,4,5,6-pentadeuteriophenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.
What is the SMILES notation for 13-(2,3,4,5,6-pentadeuteriophenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The canonical SMILES for 13-(2,3,4,5,6-pentadeuteriophenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is [2H]c1c([2H])c([2H])c(P2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)c([2H])c1[2H].
What is the InChIKey of 13-(2,3,4,5,6-pentadeuteriophenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The InChIKey is NHIVGNHRQMUGNK-PDNVFQDQSA-N. The full InChI is InChI=1S/C28H21P/c1-2-10-24(11-3-1)29-18-22-16-14-20-8-4-6-12-25(20)27(22)28-23(19-29)17-15-21-9-5-7-13-26(21)28/h1-17H,18-19H2/i1D,2D,3D,10D,11D.
What are the key properties of 13-(2,3,4,5,6-pentadeuteriophenyl)-13-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-(2,3,4,5,6-pentadeuteriophenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene has a molecular weight of 393.48 g/mol, XLogP of 7.48, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,3,4,5,6-pentadeuteriophenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is sourced from PubChem (CID 12990043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).