CID 174080065

C29H16BI — CID 174080065

IUPAC—
SMILES[B]c1ccc2c3c(cccc13)C1(c3ccccc3-c3ccccc31)c1cc(I)ccc1-2
InChIInChI=1S/C29H16BI/c30-27-15-14-21-20-13-12-17(31)16-26(20)29(25-11-5-8-22(27)28(21)25)23-9-3-1-6-18(23)19-7-2-4-10-24(19)29/h1-16H
InChIKeyIIQDBNIHMUTTKJ-UHFFFAOYSA-N
MW502.16 g/mol
LogP6.58
Rot. Bonds

About CID 174080065

CID 174080065 (PubChem CID 174080065) has the molecular formula C29H16BI and a molecular weight of 502.16 g/mol.

Molecular Properties

Compound NameCID 174080065
PubChem CID174080065
Molecular FormulaC29H16BI
Molecular Weight502.16 g/mol
Exact Mass502.04
IUPAC Name—
SMILES[B]c1ccc2c3c(cccc13)C1(c3ccccc3-c3ccccc31)c1cc(I)ccc1-2
InChIInChI=1S/C29H16BI/c30-27-15-14-21-20-13-12-17(31)16-26(20)29(25-11-5-8-22(27)28(21)25)23-9-3-1-6-18(23)19-7-2-4-10-24(19)29/h1-16H
InChIKeyIIQDBNIHMUTTKJ-UHFFFAOYSA-N
XLogP6.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.16
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(3-iodophenyl)-9,9'-spirobi[fluorene]
CID 59668504
CID 147413538
CID 147413538
2-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-3-ylphenyl)pyridine
CID 155460562
spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]
CID 58390351
2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[benzo[a]phenalene-7,9'-fluorene]
CID 153485112
3-[3-(benzenesulfonyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]
CID 130262611
CID 59181861
CID 59181861
2'-[12-(4-naphthalen-1-ylphenyl)chrysen-6-yl]spiro[benzo[a]phenalene-7,9'-fluorene]
CID 153485109
tetrakis(9,9'-spirobi[fluorene]-2-yl)silane
CID 21032480
2-[4-[3-[4-(4-isocyanophenyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158025405
9,9-dinaphthalen-1-ylfluorene
CID 140680296
2,6-bis(9,9-dimethylfluoren-3-yl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]
CID 123740748

Frequently Asked Questions

What is the IUPAC name of CID 174080065?
The IUPAC name of CID 174080065 (CID 174080065) is not available.
What is the SMILES notation for CID 174080065?
The canonical SMILES for CID 174080065 is [B]c1ccc2c3c(cccc13)C1(c3ccccc3-c3ccccc31)c1cc(I)ccc1-2.
What is the InChIKey of CID 174080065?
The InChIKey is IIQDBNIHMUTTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16BI/c30-27-15-14-21-20-13-12-17(31)16-26(20)29(25-11-5-8-22(27)28(21)25)23-9-3-1-6-18(23)19-7-2-4-10-24(19)29/h1-16H.
What are the key properties of CID 174080065?
CID 174080065 has a molecular weight of 502.16 g/mol, XLogP of 6.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174080065 is sourced from PubChem (CID 174080065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).