CID 158880912

C48H54B2N4P2 — CID 158880912

IUPAC—
SMILESCC.CC.[B]=P(C)(C)C.[B]=P(C)(C)C.c1ccc2c(c1)nc1c3ccccc3c3ccccc3n21.c1ccc2c(c1)nc1c3ccccc3c3ccccc3n21
InChIInChI=1S/2C19H12N2.2C3H9BP.2C2H6/c2*1-2-9-15-13(7-1)14-8-3-5-11-17(14)21-18-12-6-4-10-16(18)20-19(15)21;2*1-5(2,3)4;2*1-2/h2*1-12H;2*1-3H3;2*1-2H3
InChIKeyONHGLPYQJNVSHU-UHFFFAOYSA-N
MW770.56 g/mol
LogP13.59
Rot. Bonds

About CID 158880912

CID 158880912 (PubChem CID 158880912) has the molecular formula C48H54B2N4P2 and a molecular weight of 770.56 g/mol.

Molecular Properties

Compound NameCID 158880912
PubChem CID158880912
Molecular FormulaC48H54B2N4P2
Molecular Weight770.56 g/mol
Exact Mass770.40
IUPAC Name—
SMILESCC.CC.[B]=P(C)(C)C.[B]=P(C)(C)C.c1ccc2c(c1)nc1c3ccccc3c3ccccc3n21.c1ccc2c(c1)nc1c3ccccc3c3ccccc3n21
InChIInChI=1S/2C19H12N2.2C3H9BP.2C2H6/c2*1-2-9-15-13(7-1)14-8-3-5-11-17(14)21-18-12-6-4-10-16(18)20-19(15)21;2*1-5(2,3)4;2*1-2/h2*1-12H;2*1-3H3;2*1-2H3
InChIKeyONHGLPYQJNVSHU-UHFFFAOYSA-N
XLogP13.59
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.56
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-methyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 145358346
10-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58281870
5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 142519126
2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene
CID 164734138
11-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 90432258
10-(10-phenylanthracen-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037532
10-[6-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037984
3,10-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11,13,15,18,20,22,24,26,28-tetradecaene
CID 139436188
4,19-difluoro-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2(7),3,5,9,11,13,15,17(22),18,20,24,26,28-tetradecaene;ethane
CID 145133212
3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;tris(2,2-dimethylpropane)
CID 157126087
10-naphthalen-1-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58038272
7,17-diphenyl-7,17,22,29-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene
CID 140956548

Frequently Asked Questions

What is the IUPAC name of CID 158880912?
The IUPAC name of CID 158880912 (CID 158880912) is not available.
What is the SMILES notation for CID 158880912?
The canonical SMILES for CID 158880912 is CC.CC.[B]=P(C)(C)C.[B]=P(C)(C)C.c1ccc2c(c1)nc1c3ccccc3c3ccccc3n21.c1ccc2c(c1)nc1c3ccccc3c3ccccc3n21.
What is the InChIKey of CID 158880912?
The InChIKey is ONHGLPYQJNVSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H12N2.2C3H9BP.2C2H6/c2*1-2-9-15-13(7-1)14-8-3-5-11-17(14)21-18-12-6-4-10-16(18)20-19(15)21;2*1-5(2,3)4;2*1-2/h2*1-12H;2*1-3H3;2*1-2H3.
What are the key properties of CID 158880912?
CID 158880912 has a molecular weight of 770.56 g/mol, XLogP of 13.59, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158880912 is sourced from PubChem (CID 158880912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).