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

C54H32FeP2-10 — CID 170907168

IUPACbis(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
SMILES[Fe].[c-]1[c-][c-][c-](P2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)[c-]1.[c-]1[c-][c-][c-](P2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)[c-]1
InChIInChI=1S/2C27H16P.Fe/c2*1-5-11-24-19(7-1)13-15-21-17-28(23-9-3-4-10-23)18-22-16-14-20-8-2-6-12-25(20)27(22)26(21)24;/h2*1-2,5-8,11-16H,17-18H2;/q2*-5;
InChIKeyKCPZRNRBFQDNBD-UHFFFAOYSA-N
MW798.64 g/mol
LogP12.80
Rot. Bonds2

About 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

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 (PubChem CID 170907168) has the molecular formula C54H32FeP2-10 and a molecular weight of 798.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID170907168
Molecular FormulaC54H32FeP2-10
Molecular Weight798.64 g/mol
Exact Mass798.14
IUPAC Namebis(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
SMILES[Fe].[c-]1[c-][c-][c-](P2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)[c-]1.[c-]1[c-][c-][c-](P2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)[c-]1
InChIInChI=1S/2C27H16P.Fe/c2*1-5-11-24-19(7-1)13-15-21-17-28(23-9-3-4-10-23)18-22-16-14-20-8-2-6-12-25(20)27(22)26(21)24;/h2*1-2,5-8,11-16H,17-18H2;/q2*-5;
InChIKeyKCPZRNRBFQDNBD-UHFFFAOYSA-N
XLogP12.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.64
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [Fe].[c-]1[c-][c-][c-](P2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)[c-]1.[c-]1[c-][c-][c-](P2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)[c-]1.
What is the InChIKey of 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?
The InChIKey is KCPZRNRBFQDNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H16P.Fe/c2*1-5-11-24-19(7-1)13-15-21-17-28(23-9-3-4-10-23)18-22-16-14-20-8-2-6-12-25(20)27(22)26(21)24;/h2*1-2,5-8,11-16H,17-18H2;/q2*-5;.
What are the key properties of 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?
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 has a molecular weight of 798.64 g/mol, XLogP of 12.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170907168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).