18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-8-aza-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

About 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-8-aza-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

18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-8-aza-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 (PubChem CID 174046175) has the molecular formula C46H50BN and a molecular weight of 627.73 g/mol. Its IUPAC name is 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-8-aza-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.

Molecular Properties

Compound Name	18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-8-aza-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
PubChem CID	174046175
Molecular Formula	C46H50BN
Molecular Weight	627.73 g/mol
Exact Mass	627.40
IUPAC Name	18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-8-aza-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
SMILES	Cc1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3C(C)(C)c3cc(-c4cccc5c4CCCC5)cc(c31)N2c1ccc(C(C)(C)C)cc1
InChI	InChI=1S/C46H50BN/c1-29-17-24-41-40(25-29)47-39-28-33(45(5,6)7)20-23-37(39)46(8,9)38-26-31(36-16-12-14-30-13-10-11-15-35(30)36)27-42(43(38)47)48(41)34-21-18-32(19-22-34)44(2,3)4/h12,14,16-28H,10-11,13,15H2,1-9H3
InChIKey	GMMCWMKFOZZEBL-UHFFFAOYSA-N
XLogP	10.07
TPSA	3.24 Å²
H-Bond Donors
H-Bond Acceptors	1
Rotatable Bonds	2
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.73
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-8-aza-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?

The IUPAC name of 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-8-aza-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 174046175) is 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-8-aza-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.

What is the SMILES notation for 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-8-aza-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?

The canonical SMILES for 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-8-aza-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 is Cc1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3C(C)(C)c3cc(-c4cccc5c4CCCC5)cc(c31)N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-8-aza-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?

The InChIKey is GMMCWMKFOZZEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50BN/c1-29-17-24-41-40(25-29)47-39-28-33(45(5,6)7)20-23-37(39)46(8,9)38-26-31(36-16-12-14-30-13-10-11-15-35(30)36)27-42(43(38)47)48(41)34-21-18-32(19-22-34)44(2,3)4/h12,14,16-28H,10-11,13,15H2,1-9H3.

What are the key properties of 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-8-aza-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?

18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-8-aza-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 has a molecular weight of 627.73 g/mol, XLogP of 10.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-8-aza-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 is sourced from PubChem (CID 174046175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).