CID 163915490

C51H39BNO2 — CID 163915490

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2cccc3c2c2c(cccc12)C31c2ccccc2-c2ccccc21
InChIInChI=1S/C51H39BNO2/c1-49(2,54)50(3,4)55-52-48-37-22-15-26-42-47(37)46-36(21-14-25-41(46)51(42)39-23-11-8-18-33(39)34-19-9-12-24-40(34)51)45(48)31-28-29-44-38(30-31)35-20-10-13-27-43(35)53(44)32-16-6-5-7-17-32/h5-30,54H,1-4H3
InChIKeyKUBBDARDRLCWKO-UHFFFAOYSA-N
MW708.69 g/mol
LogP11.24
Rot. Bonds6

About CID 163915490

CID 163915490 (PubChem CID 163915490) has the molecular formula C51H39BNO2 and a molecular weight of 708.69 g/mol.

Molecular Properties

Compound NameCID 163915490
PubChem CID163915490
Molecular FormulaC51H39BNO2
Molecular Weight708.69 g/mol
Exact Mass708.31
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2cccc3c2c2c(cccc12)C31c2ccccc2-c2ccccc21
InChIInChI=1S/C51H39BNO2/c1-49(2,54)50(3,4)55-52-48-37-22-15-26-42-47(37)46-36(21-14-25-41(46)51(42)39-23-11-8-18-33(39)34-19-9-12-24-40(34)51)45(48)31-28-29-44-38(30-31)35-20-10-13-27-43(35)53(44)32-16-6-5-7-17-32/h5-30,54H,1-4H3
InChIKeyKUBBDARDRLCWKO-UHFFFAOYSA-N
XLogP11.24
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.69
LogP ≤ 511.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 147966108
CID 147966108
9-phenyl-3-[4-[7'-[4-(9-phenylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59236537
9-phenyl-3-(3'-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-3-yl)carbazole
CID 138623650
9-[4-(10-phenylanthracen-9-yl)phenyl]-3-(9-phenylcarbazol-3-yl)-6-(9,9'-spirobi[fluorene]-2-yl)carbazole
CID 59306636
5'-phenyl-3'-(9-phenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 130288956
6-(4-benzo[b]carbazol-5-ylphenyl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]
CID 167126460
9-phenyl-3-spiro[benzo[c]fluorene-7,9'-fluorene]-2'-ylcarbazole
CID 129264521
9-phenyl-3-[7'-(9-phenylcarbazol-3-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]carbazole
CID 167178048
9-phenyl-2-[3-(9-phenylcarbazol-3-yl)-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazole
CID 140922382
9-phenyl-3-(4-phenyl-6-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-yl-1,3,5-triazin-2-yl)carbazole;9-phenyl-3-(4-phenyl-6-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-yl-1,3,5-triazin-2-yl)carbazole;9-phenyl-3-(4-phenyl-6-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-4-yl-1,3,5-triazin-2-yl)carbazole
CID 161476615
5'-phenyl-2'-(9-phenylcarbazol-1-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 89472005
3-[4-[9-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-9-yl]phenyl]-9-[3-[9-[4-[4-[9-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-9-yl]phenyl]phenyl]carbazol-3-yl]phenyl]carbazole
CID 146517009

Frequently Asked Questions

What is the IUPAC name of CID 163915490?
The IUPAC name of CID 163915490 (CID 163915490) is not available.
What is the SMILES notation for CID 163915490?
The canonical SMILES for CID 163915490 is CC(C)(O)C(C)(C)O[B]c1c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2cccc3c2c2c(cccc12)C31c2ccccc2-c2ccccc21.
What is the InChIKey of CID 163915490?
The InChIKey is KUBBDARDRLCWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39BNO2/c1-49(2,54)50(3,4)55-52-48-37-22-15-26-42-47(37)46-36(21-14-25-41(46)51(42)39-23-11-8-18-33(39)34-19-9-12-24-40(34)51)45(48)31-28-29-44-38(30-31)35-20-10-13-27-43(35)53(44)32-16-6-5-7-17-32/h5-30,54H,1-4H3.
What are the key properties of CID 163915490?
CID 163915490 has a molecular weight of 708.69 g/mol, XLogP of 11.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163915490 is sourced from PubChem (CID 163915490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).