CID 174017489

C47H28BN2 — CID 174017489

IUPAC—
SMILES[B]1c2cccc3c2N(c2ccccc2C32c3ccccc3-c3ccccc32)c2cc3ccccc3c(-c3cccc4c3[nH]c3ccccc34)c21
InChIInChI=1S/C47H28BN2/c1-2-14-29-28(13-1)27-42-44(43(29)34-19-11-18-33-32-17-5-9-25-40(32)49-45(33)34)48-39-24-12-23-38-46(39)50(42)41-26-10-8-22-37(41)47(38)35-20-6-3-15-30(35)31-16-4-7-21-36(31)47/h1-27,49H
InChIKeyUFRJBBLFWUFOHU-UHFFFAOYSA-N
MW631.57 g/mol
LogP10.26
Rot. Bonds1

About CID 174017489

CID 174017489 (PubChem CID 174017489) has the molecular formula C47H28BN2 and a molecular weight of 631.57 g/mol.

Molecular Properties

Compound NameCID 174017489
PubChem CID174017489
Molecular FormulaC47H28BN2
Molecular Weight631.57 g/mol
Exact Mass631.23
IUPAC Name—
SMILES[B]1c2cccc3c2N(c2ccccc2C32c3ccccc3-c3ccccc32)c2cc3ccccc3c(-c3cccc4c3[nH]c3ccccc34)c21
InChIInChI=1S/C47H28BN2/c1-2-14-29-28(13-1)27-42-44(43(29)34-19-11-18-33-32-17-5-9-25-40(32)49-45(33)34)48-39-24-12-23-38-46(39)50(42)41-26-10-8-22-37(41)47(38)35-20-6-3-15-30(35)31-16-4-7-21-36(31)47/h1-27,49H
InChIKeyUFRJBBLFWUFOHU-UHFFFAOYSA-N
XLogP10.26
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.57
LogP ≤ 510.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 174017519
CID 174017549
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CID 174017833
CID 174079936
CID 174079936
CID 174017578
CID 174017578
10'-phenylspiro[4,26-diazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene-15,9'-acridine]
CID 176917224
CID 174152046
CID 174152046
spiro[11H-indeno[2,1-a]carbazole-12,9'-fluorene]
CID 118343947
1-[3-(9-phenylfluoren-9-yl)phenyl]-9H-carbazole
CID 154322481
1-[8-(9H-carbazol-1-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-6-ylanthracen-1-yl]-9-methylcarbazole
CID 176643891
3-spiro[12H-indeno[1,2-a]carbazole-7,9'-fluorene]-4'-ylspiro[12H-indeno[1,2-a]carbazole-7,9'-fluorene]
CID 123191877
2-(9H-carbazol-1-yl)isoindole-1,3-dione
CID 175293328

Frequently Asked Questions

What is the IUPAC name of CID 174017489?
The IUPAC name of CID 174017489 (CID 174017489) is not available.
What is the SMILES notation for CID 174017489?
The canonical SMILES for CID 174017489 is [B]1c2cccc3c2N(c2ccccc2C32c3ccccc3-c3ccccc32)c2cc3ccccc3c(-c3cccc4c3[nH]c3ccccc34)c21.
What is the InChIKey of CID 174017489?
The InChIKey is UFRJBBLFWUFOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28BN2/c1-2-14-29-28(13-1)27-42-44(43(29)34-19-11-18-33-32-17-5-9-25-40(32)49-45(33)34)48-39-24-12-23-38-46(39)50(42)41-26-10-8-22-37(41)47(38)35-20-6-3-15-30(35)31-16-4-7-21-36(31)47/h1-27,49H.
What are the key properties of CID 174017489?
CID 174017489 has a molecular weight of 631.57 g/mol, XLogP of 10.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017489 is sourced from PubChem (CID 174017489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).