20-[(1E,3Z)-2-tert-butylpenta-1,3-dienyl]-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4(9),10,13,15,17(21),19-heptaene

About 20-[(1E,3Z)-2-tert-butylpenta-1,3-dienyl]-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4(9),10,13,15,17(21),19-heptaene

20-[(1E,3Z)-2-tert-butylpenta-1,3-dienyl]-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4(9),10,13,15,17(21),19-heptaene (PubChem CID 174112450) has the molecular formula C42H45BN2O2 and a molecular weight of 620.65 g/mol. Its IUPAC name is 20-[(1E,3Z)-2-tert-butylpenta-1,3-dienyl]-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4(9),10,13,15,17(21),19-heptaene.

Molecular Properties

Compound Name	20-[(1E,3Z)-2-tert-butylpenta-1,3-dienyl]-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4(9),10,13,15,17(21),19-heptaene
PubChem CID	174112450
Molecular Formula	C42H45BN2O2
Molecular Weight	620.65 g/mol
Exact Mass	620.36
IUPAC Name	20-[(1E,3Z)-2-tert-butylpenta-1,3-dienyl]-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4(9),10,13,15,17(21),19-heptaene
SMILES	C/C=C\C(=C/C1=CN(c2ccc(C(C)(C)C)cc2)c2cc(C)cc3c2B1c1cc2c(cc1N3c1ccccc1)OCCO2)C(C)(C)C
InChI	InChI=1S/C42H45BN2O2/c1-9-13-30(42(6,7)8)24-31-27-44(32-18-16-29(17-19-32)41(3,4)5)36-22-28(2)23-37-40(36)43(31)34-25-38-39(47-21-20-46-38)26-35(34)45(37)33-14-11-10-12-15-33/h9-19,22-27H,20-21H2,1-8H3/b13-9-,30-24+
InChIKey	MWFFCKHSKWWOJS-KTTISCFDSA-N
XLogP	9.58
TPSA	24.94 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.65
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 20-[(1E,3Z)-2-tert-butylpenta-1,3-dienyl]-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4(9),10,13,15,17(21),19-heptaene?

The IUPAC name of 20-[(1E,3Z)-2-tert-butylpenta-1,3-dienyl]-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4(9),10,13,15,17(21),19-heptaene (CID 174112450) is 20-[(1E,3Z)-2-tert-butylpenta-1,3-dienyl]-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4(9),10,13,15,17(21),19-heptaene.

What is the SMILES notation for 20-[(1E,3Z)-2-tert-butylpenta-1,3-dienyl]-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4(9),10,13,15,17(21),19-heptaene?

The canonical SMILES for 20-[(1E,3Z)-2-tert-butylpenta-1,3-dienyl]-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4(9),10,13,15,17(21),19-heptaene is C/C=C\C(=C/C1=CN(c2ccc(C(C)(C)C)cc2)c2cc(C)cc3c2B1c1cc2c(cc1N3c1ccccc1)OCCO2)C(C)(C)C.

What is the InChIKey of 20-[(1E,3Z)-2-tert-butylpenta-1,3-dienyl]-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4(9),10,13,15,17(21),19-heptaene?

The InChIKey is MWFFCKHSKWWOJS-KTTISCFDSA-N. The full InChI is InChI=1S/C42H45BN2O2/c1-9-13-30(42(6,7)8)24-31-27-44(32-18-16-29(17-19-32)41(3,4)5)36-22-28(2)23-37-40(36)43(31)34-25-38-39(47-21-20-46-38)26-35(34)45(37)33-14-11-10-12-15-33/h9-19,22-27H,20-21H2,1-8H3/b13-9-,30-24+.

What are the key properties of 20-[(1E,3Z)-2-tert-butylpenta-1,3-dienyl]-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4(9),10,13,15,17(21),19-heptaene?

20-[(1E,3Z)-2-tert-butylpenta-1,3-dienyl]-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4(9),10,13,15,17(21),19-heptaene has a molecular weight of 620.65 g/mol, XLogP of 9.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[(1E,3Z)-2-tert-butylpenta-1,3-dienyl]-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4(9),10,13,15,17(21),19-heptaene is sourced from PubChem (CID 174112450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).