N-(4-tert-butylphenyl)-3,8,24-trimethyl-N-naphthalen-2-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine

C53H50BN3 — CID 167344712

IUPACN-(4-tert-butylphenyl)-3,8,24-trimethyl-N-naphthalen-2-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
SMILESCc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc4ccccc4c3)cc1N2c1ccccc1
InChIInChI=1S/C53H50BN3/c1-35-31-47-49-48(32-35)57-50-43(52(5)29-12-13-30-53(52,57)6)19-14-20-45(50)54(49)44-28-27-42(34-46(44)56(47)39-17-8-7-9-18-39)55(40-25-22-38(23-26-40)51(2,3)4)41-24-21-36-15-10-11-16-37(36)33-41/h7-11,14-28,31-34H,12-13,29-30H2,1-6H3
InChIKeyYPCRQGUNMSCYFC-UHFFFAOYSA-N
MW739.82 g/mol
LogP12.27
Rot. Bonds4

About N-(4-tert-butylphenyl)-3,8,24-trimethyl-N-naphthalen-2-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine

N-(4-tert-butylphenyl)-3,8,24-trimethyl-N-naphthalen-2-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine (PubChem CID 167344712) has the molecular formula C53H50BN3 and a molecular weight of 739.82 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3,8,24-trimethyl-N-naphthalen-2-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3,8,24-trimethyl-N-naphthalen-2-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
PubChem CID167344712
Molecular FormulaC53H50BN3
Molecular Weight739.82 g/mol
Exact Mass739.41
IUPAC NameN-(4-tert-butylphenyl)-3,8,24-trimethyl-N-naphthalen-2-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
SMILESCc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc4ccccc4c3)cc1N2c1ccccc1
InChIInChI=1S/C53H50BN3/c1-35-31-47-49-48(32-35)57-50-43(52(5)29-12-13-30-53(52,57)6)19-14-20-45(50)54(49)44-28-27-42(34-46(44)56(47)39-17-8-7-9-18-39)55(40-25-22-38(23-26-40)51(2,3)4)41-24-21-36-15-10-11-16-37(36)33-41/h7-11,14-28,31-34H,12-13,29-30H2,1-6H3
InChIKeyYPCRQGUNMSCYFC-UHFFFAOYSA-N
XLogP12.27
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.82
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-tert-butylphenyl)-3,8,24-trimethyl-N-naphthalen-2-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine with MolForge

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Related Compounds

24-tert-butyl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 167344732
3,8-dimethyl-N,N,21-triphenyl-24-(trimethyl-λ4-sulfanyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 174062550
21-dibenzofuran-2-yl-3,8,24-trimethyl-N-(3-naphthalen-2-ylphenyl)-N-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 167344700
3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-N-(4-trimethylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 167344639
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
N,N-bis(4-tert-butylphenyl)-3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8-dimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene;3,8-dimethyl-N,N,21-triphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaen-25-amine;3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15(28),16,18,20,23(27),24-decaene
CID 164956171
3,8,11-trimethyl-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 166014916
7-tert-butyl-11-(4-tert-butylphenyl)-14,18,23-trimethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24,26,28(30)-decaene;11,18-ditert-butyl-N,N,8,14-tetraphenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine;5,11,18-tritert-butyl-8,14-bis(8-tert-butyldibenzofuran-4-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 165075030
17-tert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene;11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8,24-trimethyl-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(20),16,18,22(26),23-nonaene;11,18-ditert-butyl-21-(3-tert-butylphenyl)-3,8,24-trimethyl-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(20),16,18,22(26),23-nonaene;11,18,24-tritert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-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(20),16,18,22(26),23-nonaene
CID 163611367
24-tert-butyl-N-(2-dibenzofuran-1-ylphenyl)-3,8-dimethyl-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 158605736
N-(cyclohexen-1-yl)-3,8,24-trimethyl-N-(2-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 174083862
N-(4-tert-butylphenyl)-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-11,21-diphenyl-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(20),16,18,22(26),23-nonaen-18-amine
CID 167344709

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3,8,24-trimethyl-N-naphthalen-2-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?
The IUPAC name of N-(4-tert-butylphenyl)-3,8,24-trimethyl-N-naphthalen-2-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine (CID 167344712) is N-(4-tert-butylphenyl)-3,8,24-trimethyl-N-naphthalen-2-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-3,8,24-trimethyl-N-naphthalen-2-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-3,8,24-trimethyl-N-naphthalen-2-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine is Cc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc4ccccc4c3)cc1N2c1ccccc1.
What is the InChIKey of N-(4-tert-butylphenyl)-3,8,24-trimethyl-N-naphthalen-2-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?
The InChIKey is YPCRQGUNMSCYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50BN3/c1-35-31-47-49-48(32-35)57-50-43(52(5)29-12-13-30-53(52,57)6)19-14-20-45(50)54(49)44-28-27-42(34-46(44)56(47)39-17-8-7-9-18-39)55(40-25-22-38(23-26-40)51(2,3)4)41-24-21-36-15-10-11-16-37(36)33-41/h7-11,14-28,31-34H,12-13,29-30H2,1-6H3.
What are the key properties of N-(4-tert-butylphenyl)-3,8,24-trimethyl-N-naphthalen-2-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?
N-(4-tert-butylphenyl)-3,8,24-trimethyl-N-naphthalen-2-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine has a molecular weight of 739.82 g/mol, XLogP of 12.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3,8,24-trimethyl-N-naphthalen-2-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine is sourced from PubChem (CID 167344712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).