CID 101381042

C53H34IO4PZn- — CID 101381042

IUPAC—
SMILESO=P1([O-])Oc2c(-c3ccc(-c4ccc5ccccc5c4)cc3)cc3ccccc3c2-c2c(c(-c3ccc(-c4ccc5ccccc5c4)cc3)cc3ccccc23)O1.[CH2]I.[Zn]
InChIInChI=1S/C52H33O4P.CH2I.Zn/c53-57(54)55-51-47(37-23-17-35(18-24-37)41-27-21-33-9-1-3-11-39(33)29-41)31-43-13-5-7-15-45(43)49(51)50-46-16-8-6-14-44(46)32-48(52(50)56-57)38-25-19-36(20-26-38)42-28-22-34-10-2-4-12-40(34)30-42;1-2;/h1-32H,(H,53,54);1H2;/p-1
InChIKeyDBAKLTGLJRKCLN-UHFFFAOYSA-M
MW958.12 g/mol
LogP15.08
Rot. Bonds4

About CID 101381042

CID 101381042 (PubChem CID 101381042) has the molecular formula C53H34IO4PZn- and a molecular weight of 958.12 g/mol.

Molecular Properties

Compound NameCID 101381042
PubChem CID101381042
Molecular FormulaC53H34IO4PZn-
Molecular Weight958.12 g/mol
Exact Mass956.05
IUPAC Name—
SMILESO=P1([O-])Oc2c(-c3ccc(-c4ccc5ccccc5c4)cc3)cc3ccccc3c2-c2c(c(-c3ccc(-c4ccc5ccccc5c4)cc3)cc3ccccc23)O1.[CH2]I.[Zn]
InChIInChI=1S/C52H33O4P.CH2I.Zn/c53-57(54)55-51-47(37-23-17-35(18-24-37)41-27-21-33-9-1-3-11-39(33)29-41)31-43-13-5-7-15-45(43)49(51)50-46-16-8-6-14-44(46)32-48(52(50)56-57)38-25-19-36(20-26-38)42-28-22-34-10-2-4-12-40(34)30-42;1-2;/h1-32H,(H,53,54);1H2;/p-1
InChIKeyDBAKLTGLJRKCLN-UHFFFAOYSA-M
XLogP15.08
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.12
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 101381042 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

13-hydroxy-10,16-bis(4-phenylnaphthalen-2-yl)-12,14-dioxa-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 135081905
9-(7-naphthalen-2-ylnaphthalen-2-yl)anthracene
CID 86701353
9,10-dinaphthalen-2-ylanthracene;9-naphthalen-2-yl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 143848431
10-naphthalen-2-yl-1-(4-phenylphenyl)anthracene
CID 173141630
9-[4-[4-(4-naphthalen-2-ylphenyl)phenyl]phenyl]-10-(4-phenylnaphthalen-2-yl)anthracene
CID 140754630
13-methyl-10,16-bis(4-phenylphenyl)-12,14-dioxa-13-aluminapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 135083340
9-naphthalen-2-yl-10-(4-naphthalen-2-ylphenyl)anthracene
CID 21022512
10,16-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-13-hydroxy-12,14-dioxa-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 46176937
9-(4-naphthalen-2-ylphenyl)-10-[7-(2-phenylphenyl)naphthalen-2-yl]anthracene
CID 123334632
9-naphthalen-2-yl-10-[7-[7-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-2-yl]naphthalen-2-yl]anthracene
CID 172546716
9-naphthalen-2-yl-10-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracene;9-naphthalen-2-yl-10-(7-phenanthren-9-ylnaphthalen-2-yl)anthracene
CID 159812962
9-(4-naphthalen-2-ylphenyl)-10-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracene
CID 123965396

Frequently Asked Questions

What is the IUPAC name of CID 101381042?
The IUPAC name of CID 101381042 (CID 101381042) is not available.
What is the SMILES notation for CID 101381042?
The canonical SMILES for CID 101381042 is O=P1([O-])Oc2c(-c3ccc(-c4ccc5ccccc5c4)cc3)cc3ccccc3c2-c2c(c(-c3ccc(-c4ccc5ccccc5c4)cc3)cc3ccccc23)O1.[CH2]I.[Zn].
What is the InChIKey of CID 101381042?
The InChIKey is DBAKLTGLJRKCLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C52H33O4P.CH2I.Zn/c53-57(54)55-51-47(37-23-17-35(18-24-37)41-27-21-33-9-1-3-11-39(33)29-41)31-43-13-5-7-15-45(43)49(51)50-46-16-8-6-14-44(46)32-48(52(50)56-57)38-25-19-36(20-26-38)42-28-22-34-10-2-4-12-40(34)30-42;1-2;/h1-32H,(H,53,54);1H2;/p-1.
What are the key properties of CID 101381042?
CID 101381042 has a molecular weight of 958.12 g/mol, XLogP of 15.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101381042 is sourced from PubChem (CID 101381042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).