4-tert-butyl-8-(4-tert-butylphenyl)-15-[2,6-di(propan-2-yl)phenyl]-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene

C45H48BN3 — CID 155714755

IUPAC4-tert-butyl-8-(4-tert-butylphenyl)-15-[2,6-di(propan-2-yl)phenyl]-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene
SMILESCC(C)c1cccc(C(C)C)c1-c1nc2cccc3c2n1-c1cccc2c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C45H48BN3/c1-27(2)32-14-11-15-33(28(3)4)40(32)43-47-36-17-12-16-34-42(36)49(43)39-19-13-18-38-41(39)46(34)35-26-30(45(8,9)10)22-25-37(35)48(38)31-23-20-29(21-24-31)44(5,6)7/h11-28H,1-10H3
InChIKeyYTLDGLPNFLQQOW-UHFFFAOYSA-N
MW641.71 g/mol
LogP10.15
Rot. Bonds4

About 4-tert-butyl-8-(4-tert-butylphenyl)-15-[2,6-di(propan-2-yl)phenyl]-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene

4-tert-butyl-8-(4-tert-butylphenyl)-15-[2,6-di(propan-2-yl)phenyl]-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene (PubChem CID 155714755) has the molecular formula C45H48BN3 and a molecular weight of 641.71 g/mol. Its IUPAC name is 4-tert-butyl-8-(4-tert-butylphenyl)-15-[2,6-di(propan-2-yl)phenyl]-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene.

Molecular Properties

Compound Name4-tert-butyl-8-(4-tert-butylphenyl)-15-[2,6-di(propan-2-yl)phenyl]-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene
PubChem CID155714755
Molecular FormulaC45H48BN3
Molecular Weight641.71 g/mol
Exact Mass641.39
IUPAC Name4-tert-butyl-8-(4-tert-butylphenyl)-15-[2,6-di(propan-2-yl)phenyl]-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene
SMILESCC(C)c1cccc(C(C)C)c1-c1nc2cccc3c2n1-c1cccc2c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C45H48BN3/c1-27(2)32-14-11-15-33(28(3)4)40(32)43-47-36-17-12-16-34-42(36)49(43)39-19-13-18-38-41(39)46(34)35-26-30(45(8,9)10)22-25-37(35)48(38)31-23-20-29(21-24-31)44(5,6)7/h11-28H,1-10H3
InChIKeyYTLDGLPNFLQQOW-UHFFFAOYSA-N
XLogP10.15
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.71
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-8-(4-tert-butylphenyl)-15-[2,6-di(propan-2-yl)phenyl]-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene with MolForge

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Related Compounds

4,19-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene
CID 166006459
4,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene
CID 166006492
23-tert-butyl-19-(4-tert-butylphenyl)-12-[2,6-di(propan-2-yl)phenyl]-11,13,19-triaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4(9),10(27),11,14(26),15,17,20(25),21,23-decaene
CID 155714722
5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-11-methyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene;5,11,19-tritert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene
CID 167694917
6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
CID 177263959
6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 177263874
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 163415726
4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-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-nonaene
CID 177264318
8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene
CID 155714731
4,18-bis(4-tert-butylphenyl)-8,14-bis[4-(4-tert-butylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 167381263
11,39-ditert-butyl-15,35-bis(4-tert-butylphenyl)-21,25,29-triphenyl-15,21,25,29,35-pentaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene
CID 161393837
4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153497436

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8-(4-tert-butylphenyl)-15-[2,6-di(propan-2-yl)phenyl]-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene?
The IUPAC name of 4-tert-butyl-8-(4-tert-butylphenyl)-15-[2,6-di(propan-2-yl)phenyl]-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene (CID 155714755) is 4-tert-butyl-8-(4-tert-butylphenyl)-15-[2,6-di(propan-2-yl)phenyl]-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene.
What is the SMILES notation for 4-tert-butyl-8-(4-tert-butylphenyl)-15-[2,6-di(propan-2-yl)phenyl]-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene?
The canonical SMILES for 4-tert-butyl-8-(4-tert-butylphenyl)-15-[2,6-di(propan-2-yl)phenyl]-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene is CC(C)c1cccc(C(C)C)c1-c1nc2cccc3c2n1-c1cccc2c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-8-(4-tert-butylphenyl)-15-[2,6-di(propan-2-yl)phenyl]-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene?
The InChIKey is YTLDGLPNFLQQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48BN3/c1-27(2)32-14-11-15-33(28(3)4)40(32)43-47-36-17-12-16-34-42(36)49(43)39-19-13-18-38-41(39)46(34)35-26-30(45(8,9)10)22-25-37(35)48(38)31-23-20-29(21-24-31)44(5,6)7/h11-28H,1-10H3.
What are the key properties of 4-tert-butyl-8-(4-tert-butylphenyl)-15-[2,6-di(propan-2-yl)phenyl]-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene?
4-tert-butyl-8-(4-tert-butylphenyl)-15-[2,6-di(propan-2-yl)phenyl]-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene has a molecular weight of 641.71 g/mol, XLogP of 10.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-8-(4-tert-butylphenyl)-15-[2,6-di(propan-2-yl)phenyl]-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene is sourced from PubChem (CID 155714755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).