4,18-dipropyl-8-(4-propylphenyl)-14-(4-propyl-3-triphenylen-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

About 4,18-dipropyl-8-(4-propylphenyl)-14-(4-propyl-3-triphenylen-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

4,18-dipropyl-8-(4-propylphenyl)-14-(4-propyl-3-triphenylen-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 (PubChem CID 174259658) has the molecular formula C60H55BN2 and a molecular weight of 814.93 g/mol. Its IUPAC name is 4,18-dipropyl-8-(4-propylphenyl)-14-(4-propyl-3-triphenylen-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.

Molecular Properties

Compound Name	4,18-dipropyl-8-(4-propylphenyl)-14-(4-propyl-3-triphenylen-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
PubChem CID	174259658
Molecular Formula	C60H55BN2
Molecular Weight	814.93 g/mol
Exact Mass	814.45
IUPAC Name	4,18-dipropyl-8-(4-propylphenyl)-14-(4-propyl-3-triphenylen-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
SMILES	CCCc1ccc(N2c3ccc(CCC)cc3B3c4cc(CCC)ccc4N(c4ccc(CCC)c(-c5cccc6c7ccccc7c7ccccc7c56)c4)c4cccc2c43)cc1
InChI	InChI=1S/C60H55BN2/c1-5-15-40-27-32-44(33-28-40)62-55-35-29-41(16-6-2)37-53(55)61-54-38-42(17-7-3)30-36-56(54)63(58-26-14-25-57(62)60(58)61)45-34-31-43(18-8-4)52(39-45)51-24-13-23-50-48-20-10-9-19-46(48)47-21-11-12-22-49(47)59(50)51/h9-14,19-39H,5-8,15-18H2,1-4H3
InChIKey	KHRPVGCMJSPZCD-UHFFFAOYSA-N
XLogP	14.71
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	11
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.93
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4,18-dipropyl-8-(4-propylphenyl)-14-(4-propyl-3-triphenylen-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?

The IUPAC name of 4,18-dipropyl-8-(4-propylphenyl)-14-(4-propyl-3-triphenylen-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 174259658) is 4,18-dipropyl-8-(4-propylphenyl)-14-(4-propyl-3-triphenylen-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.

What is the SMILES notation for 4,18-dipropyl-8-(4-propylphenyl)-14-(4-propyl-3-triphenylen-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?

The canonical SMILES for 4,18-dipropyl-8-(4-propylphenyl)-14-(4-propyl-3-triphenylen-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 is CCCc1ccc(N2c3ccc(CCC)cc3B3c4cc(CCC)ccc4N(c4ccc(CCC)c(-c5cccc6c7ccccc7c7ccccc7c56)c4)c4cccc2c43)cc1.

What is the InChIKey of 4,18-dipropyl-8-(4-propylphenyl)-14-(4-propyl-3-triphenylen-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?

The InChIKey is KHRPVGCMJSPZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H55BN2/c1-5-15-40-27-32-44(33-28-40)62-55-35-29-41(16-6-2)37-53(55)61-54-38-42(17-7-3)30-36-56(54)63(58-26-14-25-57(62)60(58)61)45-34-31-43(18-8-4)52(39-45)51-24-13-23-50-48-20-10-9-19-46(48)47-21-11-12-22-49(47)59(50)51/h9-14,19-39H,5-8,15-18H2,1-4H3.

What are the key properties of 4,18-dipropyl-8-(4-propylphenyl)-14-(4-propyl-3-triphenylen-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?

4,18-dipropyl-8-(4-propylphenyl)-14-(4-propyl-3-triphenylen-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 has a molecular weight of 814.93 g/mol, XLogP of 14.71, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-dipropyl-8-(4-propylphenyl)-14-(4-propyl-3-triphenylen-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 is sourced from PubChem (CID 174259658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).