CID 129023261

C44H25ClO — CID 129023261

IUPAC—
SMILESClc1ccc2c(c1)-c1c(ccc3oc4ccccc4c13)C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21
InChIInChI=1S/C44H25ClO/c45-26-21-22-33-30(25-26)41-38(23-24-40-42(41)29-13-3-10-20-39(29)46-40)44(33)36-18-8-6-16-34(36)43(35-17-7-9-19-37(35)44)31-14-4-1-11-27(31)28-12-2-5-15-32(28)43/h1-25H
InChIKeyXCOAQMDMJBKGCN-UHFFFAOYSA-N
MW605.14 g/mol
LogP11.28
Rot. Bonds

About CID 129023261

CID 129023261 (PubChem CID 129023261) has the molecular formula C44H25ClO and a molecular weight of 605.14 g/mol.

Molecular Properties

Compound NameCID 129023261
PubChem CID129023261
Molecular FormulaC44H25ClO
Molecular Weight605.14 g/mol
Exact Mass604.16
IUPAC Name—
SMILESClc1ccc2c(c1)-c1c(ccc3oc4ccccc4c13)C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21
InChIInChI=1S/C44H25ClO/c45-26-21-22-33-30(25-26)41-38(23-24-40-42(41)29-13-3-10-20-39(29)46-40)44(33)36-18-8-6-16-34(36)43(35-17-7-9-19-37(35)44)31-14-4-1-11-27(31)28-12-2-5-15-32(28)43/h1-25H
InChIKeyXCOAQMDMJBKGCN-UHFFFAOYSA-N
XLogP11.28
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.14
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

CID 129022969
CID 129022969
CID 129023259
CID 129023259
CID 129022952
CID 129022952
CID 129023639
CID 129023639
2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
CID 134573663
14-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 130462851
3,6-dichlorospiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]
CID 130265363
7'-phenyl-N,N-bis(4-phenylphenyl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-2'-amine
CID 122504195
8-chloro-1-dibenzofuran-1-yldibenzofuran
CID 174292650
2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134573670
2-(2-chloro-9-phenylfluoren-9-yl)dibenzofuran
CID 142745507
ethane;17,17,34,34-tetramethyl-12,29-dioxanonacyclo[18.14.0.03,18.04,16.05,13.06,11.021,33.022,30.023,28]tetratriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31-pentadecaene
CID 142357713

Frequently Asked Questions

What is the IUPAC name of CID 129023261?
The IUPAC name of CID 129023261 (CID 129023261) is not available.
What is the SMILES notation for CID 129023261?
The canonical SMILES for CID 129023261 is Clc1ccc2c(c1)-c1c(ccc3oc4ccccc4c13)C21c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccccc21.
What is the InChIKey of CID 129023261?
The InChIKey is XCOAQMDMJBKGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25ClO/c45-26-21-22-33-30(25-26)41-38(23-24-40-42(41)29-13-3-10-20-39(29)46-40)44(33)36-18-8-6-16-34(36)43(35-17-7-9-19-37(35)44)31-14-4-1-11-27(31)28-12-2-5-15-32(28)43/h1-25H.
What are the key properties of CID 129023261?
CID 129023261 has a molecular weight of 605.14 g/mol, XLogP of 11.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 129023261 is sourced from PubChem (CID 129023261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).