CID 163784873

C45H25AlO — CID 163784873

IUPAC—
SMILES[Al]c1c2ccccc2c(-c2cc3c(c4oc5ccccc5c24)-c2ccccc2C32c3ccccc3-c3ccccc32)c2ccccc12
InChIInChI=1S/C45H25O.Al/c1-3-15-29-27(13-1)25-28-14-2-4-16-30(28)41(29)35-26-39-43(44-42(35)34-20-8-12-24-40(34)46-44)33-19-7-11-23-38(33)45(39)36-21-9-5-17-31(36)32-18-6-10-22-37(32)45;/h1-24,26H;
InChIKeyCIWFBVKCFYZJST-UHFFFAOYSA-N
MW608.68 g/mol
LogP10.70
Rot. Bonds1

About CID 163784873

CID 163784873 (PubChem CID 163784873) has the molecular formula C45H25AlO and a molecular weight of 608.68 g/mol.

Molecular Properties

Compound NameCID 163784873
PubChem CID163784873
Molecular FormulaC45H25AlO
Molecular Weight608.68 g/mol
Exact Mass608.17
IUPAC Name—
SMILES[Al]c1c2ccccc2c(-c2cc3c(c4oc5ccccc5c24)-c2ccccc2C32c3ccccc3-c3ccccc32)c2ccccc12
InChIInChI=1S/C45H25O.Al/c1-3-15-29-27(13-1)25-28-14-2-4-16-30(28)41(29)35-26-39-43(44-42(35)34-20-8-12-24-40(34)46-44)33-19-7-11-23-38(33)45(39)36-21-9-5-17-31(36)32-18-6-10-22-37(32)45;/h1-24,26H;
InChIKeyCIWFBVKCFYZJST-UHFFFAOYSA-N
XLogP10.70
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.68
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-yl-1,3,5-triazine
CID 122627070
5',9'-dibromospiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]
CID 122634674
N,N-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-amine
CID 129130268
7,7-dimethyl-5-(10-naphthalen-1-ylanthracen-9-yl)fluoreno[4,3-b][1]benzofuran
CID 122415730
11-[10-(9,9'-spirobi[fluorene]-2-yl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
CID 134487888
9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine
CID 118688084
4-[8-dibenzofuran-4-yl-10-(9,9'-spirobi[fluorene]-1-yl)anthracen-1-yl]dibenzofuran
CID 155333956
2'-fluoro-9,15-dimethylspiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-12,9'-fluorene]
CID 167154764
4-[10-(9,9'-spirobi[fluorene]-2-yl)anthracen-9-yl]dibenzofuran
CID 164758516
5-N',9-N'-bis(4-tert-butylphenyl)-9-N'-(3,5-dimethylphenyl)-5-N'-(4-methylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine
CID 165053097
N,N-bis(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-1-amine
CID 121285759
CID 134561072
CID 134561072

Frequently Asked Questions

What is the IUPAC name of CID 163784873?
The IUPAC name of CID 163784873 (CID 163784873) is not available.
What is the SMILES notation for CID 163784873?
The canonical SMILES for CID 163784873 is [Al]c1c2ccccc2c(-c2cc3c(c4oc5ccccc5c24)-c2ccccc2C32c3ccccc3-c3ccccc32)c2ccccc12.
What is the InChIKey of CID 163784873?
The InChIKey is CIWFBVKCFYZJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25O.Al/c1-3-15-29-27(13-1)25-28-14-2-4-16-30(28)41(29)35-26-39-43(44-42(35)34-20-8-12-24-40(34)46-44)33-19-7-11-23-38(33)45(39)36-21-9-5-17-31(36)32-18-6-10-22-37(32)45;/h1-24,26H;.
What are the key properties of CID 163784873?
CID 163784873 has a molecular weight of 608.68 g/mol, XLogP of 10.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163784873 is sourced from PubChem (CID 163784873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).