11-tert-butyl-3,8-dimethyl-N,N-bis(3-methylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaen-24-amine

About 11-tert-butyl-3,8-dimethyl-N,N-bis(3-methylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaen-24-amine

11-tert-butyl-3,8-dimethyl-N,N-bis(3-methylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaen-24-amine (PubChem CID 166014452) has the molecular formula C50H50BN3 and a molecular weight of 703.78 g/mol. Its IUPAC name is 11-tert-butyl-3,8-dimethyl-N,N-bis(3-methylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaen-24-amine.

Molecular Properties

Compound Name	11-tert-butyl-3,8-dimethyl-N,N-bis(3-methylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaen-24-amine
PubChem CID	166014452
Molecular Formula	C50H50BN3
Molecular Weight	703.78 g/mol
Exact Mass	703.41
IUPAC Name	11-tert-butyl-3,8-dimethyl-N,N-bis(3-methylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaen-24-amine
SMILES	Cc1cccc(N(c2cccc(C)c2)c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4c2ccccc2N3c2ccccc2)c1
InChI	InChI=1S/C50H50BN3/c1-33-17-15-21-37(27-33)52(38-22-16-18-34(2)28-38)39-31-44-46-45(32-39)54-47-40(49(6)25-13-14-26-50(49,54)7)29-35(48(3,4)5)30-42(47)51(46)41-23-11-12-24-43(41)53(44)36-19-9-8-10-20-36/h8-12,15-24,27-32H,13-14,25-26H2,1-7H3
InChIKey	MAGUZVVWTLRDOF-UHFFFAOYSA-N
XLogP	11.43
TPSA	9.72 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.78
LogP ≤ 5	11.43
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 11-tert-butyl-3,8-dimethyl-N,N-bis(3-methylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaen-24-amine?

The IUPAC name of 11-tert-butyl-3,8-dimethyl-N,N-bis(3-methylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaen-24-amine (CID 166014452) is 11-tert-butyl-3,8-dimethyl-N,N-bis(3-methylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaen-24-amine.

What is the SMILES notation for 11-tert-butyl-3,8-dimethyl-N,N-bis(3-methylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaen-24-amine?

The canonical SMILES for 11-tert-butyl-3,8-dimethyl-N,N-bis(3-methylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaen-24-amine is Cc1cccc(N(c2cccc(C)c2)c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4c2ccccc2N3c2ccccc2)c1.

What is the InChIKey of 11-tert-butyl-3,8-dimethyl-N,N-bis(3-methylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaen-24-amine?

The InChIKey is MAGUZVVWTLRDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50BN3/c1-33-17-15-21-37(27-33)52(38-22-16-18-34(2)28-38)39-31-44-46-45(32-39)54-47-40(49(6)25-13-14-26-50(49,54)7)29-35(48(3,4)5)30-42(47)51(46)41-23-11-12-24-43(41)53(44)36-19-9-8-10-20-36/h8-12,15-24,27-32H,13-14,25-26H2,1-7H3.

What are the key properties of 11-tert-butyl-3,8-dimethyl-N,N-bis(3-methylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaen-24-amine?

11-tert-butyl-3,8-dimethyl-N,N-bis(3-methylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaen-24-amine has a molecular weight of 703.78 g/mol, XLogP of 11.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-3,8-dimethyl-N,N-bis(3-methylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaen-24-amine is sourced from PubChem (CID 166014452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).