4,5,6,17-tetramethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

C38H28BN — CID 168806915

IUPAC4,5,6,17-tetramethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
SMILESCc1ccc2c(c1)B1c3cc(C)c(C)c(C)c3-c3cccc(c31)N2c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C38H28BN/c1-21-11-17-33-30(19-21)39-31-20-22(2)23(3)24(4)35(31)29-9-6-10-34(38(29)39)40(33)32-18-15-27-13-12-25-7-5-8-26-14-16-28(32)37(27)36(25)26/h5-20H,1-4H3
InChIKeyPCJCUNIXWUTDIO-UHFFFAOYSA-N
MW509.46 g/mol
LogP8.10
Rot. Bonds1

About 4,5,6,17-tetramethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

4,5,6,17-tetramethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (PubChem CID 168806915) has the molecular formula C38H28BN and a molecular weight of 509.46 g/mol. Its IUPAC name is 4,5,6,17-tetramethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name4,5,6,17-tetramethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
PubChem CID168806915
Molecular FormulaC38H28BN
Molecular Weight509.46 g/mol
Exact Mass509.23
IUPAC Name4,5,6,17-tetramethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
SMILESCc1ccc2c(c1)B1c3cc(C)c(C)c(C)c3-c3cccc(c31)N2c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C38H28BN/c1-21-11-17-33-30(19-21)39-31-20-22(2)23(3)24(4)35(31)29-9-6-10-34(38(29)39)40(33)32-18-15-27-13-12-25-7-5-8-26-14-16-28(32)37(27)36(25)26/h5-20H,1-4H3
InChIKeyPCJCUNIXWUTDIO-UHFFFAOYSA-N
XLogP8.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,5,6,17-tetramethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene with MolForge

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Related Compounds

4,17-dimethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 168806921
20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene
CID 159625728
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 177085355
4,18-dimethyl-8,14-bis(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 164715359
18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-4-methyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
CID 177085509
5,11,17-trimethyl-8,14-bis(2,3,4,6-tetramethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 153424946
11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-pyren-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 153497223
4,12-dimethyl-8-(4-methylphenyl)-14-(3,4,5-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 156662614
2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine
CID 20746431
11-(2,6-dimethylphenyl)-4,18-dimethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 166005694
4-[4,18-dimethyl-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-N,N-diphenylaniline
CID 165103154
25-methyl-21-(4-methylphenyl)-11,15-diphenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
CID 140927499

Frequently Asked Questions

What is the IUPAC name of 4,5,6,17-tetramethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
The IUPAC name of 4,5,6,17-tetramethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (CID 168806915) is 4,5,6,17-tetramethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.
What is the SMILES notation for 4,5,6,17-tetramethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
The canonical SMILES for 4,5,6,17-tetramethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is Cc1ccc2c(c1)B1c3cc(C)c(C)c(C)c3-c3cccc(c31)N2c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 4,5,6,17-tetramethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
The InChIKey is PCJCUNIXWUTDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28BN/c1-21-11-17-33-30(19-21)39-31-20-22(2)23(3)24(4)35(31)29-9-6-10-34(38(29)39)40(33)32-18-15-27-13-12-25-7-5-8-26-14-16-28(32)37(27)36(25)26/h5-20H,1-4H3.
What are the key properties of 4,5,6,17-tetramethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
4,5,6,17-tetramethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 509.46 g/mol, XLogP of 8.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,17-tetramethyl-13-pyren-1-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 168806915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).