4,18-ditert-butyl-8,14-bis(4-chloro-2,6-dimethylphenyl)-N,N-bis(3,5-ditert-butylphenyl)-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-nonaen-11-amine

About 4,18-ditert-butyl-8,14-bis(4-chloro-2,6-dimethylphenyl)-N,N-bis(3,5-ditert-butylphenyl)-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-nonaen-11-amine

4,18-ditert-butyl-8,14-bis(4-chloro-2,6-dimethylphenyl)-N,N-bis(3,5-ditert-butylphenyl)-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-nonaen-11-amine (PubChem CID 149413333) has the molecular formula C70H84BCl2N3 and a molecular weight of 1049.18 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(4-chloro-2,6-dimethylphenyl)-N,N-bis(3,5-ditert-butylphenyl)-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-nonaen-11-amine.

Molecular Properties

Compound Name	4,18-ditert-butyl-8,14-bis(4-chloro-2,6-dimethylphenyl)-N,N-bis(3,5-ditert-butylphenyl)-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-nonaen-11-amine
PubChem CID	149413333
Molecular Formula	C70H84BCl2N3
Molecular Weight	1049.18 g/mol
Exact Mass	1047.61
IUPAC Name	4,18-ditert-butyl-8,14-bis(4-chloro-2,6-dimethylphenyl)-N,N-bis(3,5-ditert-butylphenyl)-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-nonaen-11-amine
SMILES	Cc1cc(Cl)cc(C)c1N1c2ccc(C(C)(C)C)cc2B2c3cc(C(C)(C)C)ccc3N(c3c(C)cc(Cl)cc3C)c3cc(N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1c32
InChI	InChI=1S/C70H84BCl2N3/c1-41-27-51(72)28-42(2)63(41)75-58-25-23-45(65(5,6)7)37-56(58)71-57-38-46(66(8,9)10)24-26-59(57)76(64-43(3)29-52(73)30-44(64)4)61-40-55(39-60(75)62(61)71)74(53-33-47(67(11,12)13)31-48(34-53)68(14,15)16)54-35-49(69(17,18)19)32-50(36-54)70(20,21)22/h23-40H,1-22H3
InChIKey	YRRNEDYZOWSXDR-UHFFFAOYSA-N
XLogP	19.56
TPSA	9.72 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.18
LogP ≤ 5	19.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-8,14-bis(4-chloro-2,6-dimethylphenyl)-N,N-bis(3,5-ditert-butylphenyl)-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-nonaen-11-amine?

The IUPAC name of 4,18-ditert-butyl-8,14-bis(4-chloro-2,6-dimethylphenyl)-N,N-bis(3,5-ditert-butylphenyl)-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-nonaen-11-amine (CID 149413333) is 4,18-ditert-butyl-8,14-bis(4-chloro-2,6-dimethylphenyl)-N,N-bis(3,5-ditert-butylphenyl)-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-nonaen-11-amine.

What is the SMILES notation for 4,18-ditert-butyl-8,14-bis(4-chloro-2,6-dimethylphenyl)-N,N-bis(3,5-ditert-butylphenyl)-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-nonaen-11-amine?

The canonical SMILES for 4,18-ditert-butyl-8,14-bis(4-chloro-2,6-dimethylphenyl)-N,N-bis(3,5-ditert-butylphenyl)-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-nonaen-11-amine is Cc1cc(Cl)cc(C)c1N1c2ccc(C(C)(C)C)cc2B2c3cc(C(C)(C)C)ccc3N(c3c(C)cc(Cl)cc3C)c3cc(N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1c32.

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(4-chloro-2,6-dimethylphenyl)-N,N-bis(3,5-ditert-butylphenyl)-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-nonaen-11-amine?

The InChIKey is YRRNEDYZOWSXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H84BCl2N3/c1-41-27-51(72)28-42(2)63(41)75-58-25-23-45(65(5,6)7)37-56(58)71-57-38-46(66(8,9)10)24-26-59(57)76(64-43(3)29-52(73)30-44(64)4)61-40-55(39-60(75)62(61)71)74(53-33-47(67(11,12)13)31-48(34-53)68(14,15)16)54-35-49(69(17,18)19)32-50(36-54)70(20,21)22/h23-40H,1-22H3.

What are the key properties of 4,18-ditert-butyl-8,14-bis(4-chloro-2,6-dimethylphenyl)-N,N-bis(3,5-ditert-butylphenyl)-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-nonaen-11-amine?

4,18-ditert-butyl-8,14-bis(4-chloro-2,6-dimethylphenyl)-N,N-bis(3,5-ditert-butylphenyl)-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-nonaen-11-amine has a molecular weight of 1049.18 g/mol, XLogP of 19.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8,14-bis(4-chloro-2,6-dimethylphenyl)-N,N-bis(3,5-ditert-butylphenyl)-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-nonaen-11-amine is sourced from PubChem (CID 149413333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).