5,5,21,21-tetramethyl-N,N,15-triphenyl-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine

C48H39BN2 — CID 176602224

IUPAC5,5,21,21-tetramethyl-N,N,15-triphenyl-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c(cc21)B1c2ccccc2C(C)(C)c2cccc(c21)N3c1ccccc1
InChIInChI=1S/C48H39BN2/c1-47(2)38-23-14-15-25-42(38)49-43-31-41-37(30-45(43)51(34-21-12-7-13-22-34)44-26-16-24-39(47)46(44)49)36-28-27-35(29-40(36)48(41,3)4)50(32-17-8-5-9-18-32)33-19-10-6-11-20-33/h5-31H,1-4H3
InChIKeyMKFKMZXDNCCFFQ-UHFFFAOYSA-N
MW654.67 g/mol
LogP10.40
Rot. Bonds4

About 5,5,21,21-tetramethyl-N,N,15-triphenyl-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine

5,5,21,21-tetramethyl-N,N,15-triphenyl-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine (PubChem CID 176602224) has the molecular formula C48H39BN2 and a molecular weight of 654.67 g/mol. Its IUPAC name is 5,5,21,21-tetramethyl-N,N,15-triphenyl-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine.

Molecular Properties

Compound Name5,5,21,21-tetramethyl-N,N,15-triphenyl-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine
PubChem CID176602224
Molecular FormulaC48H39BN2
Molecular Weight654.67 g/mol
Exact Mass654.32
IUPAC Name5,5,21,21-tetramethyl-N,N,15-triphenyl-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c(cc21)B1c2ccccc2C(C)(C)c2cccc(c21)N3c1ccccc1
InChIInChI=1S/C48H39BN2/c1-47(2)38-23-14-15-25-42(38)49-43-31-41-37(30-45(43)51(34-21-12-7-13-22-34)44-26-16-24-39(47)46(44)49)36-28-27-35(29-40(36)48(41,3)4)50(32-17-8-5-9-18-32)33-19-10-6-11-20-33/h5-31H,1-4H3
InChIKeyMKFKMZXDNCCFFQ-UHFFFAOYSA-N
XLogP10.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.67
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,5,21,21-tetramethyl-N,N,15-triphenyl-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine with MolForge

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Related Compounds

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N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[3-(14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)phenyl]fluoren-2-amine
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9,9-dimethyl-N-[4-(10-phenylphenazin-5-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
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14,14-dimethyl-4-phenyl-8-(4-phenylphenyl)-8-aza-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 176602146
N-(9,9-dimethylxanthen-3-yl)-N,14-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 140855966
18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-N-(4-phenylphenyl)-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-5-amine
CID 175623789
25-tert-butyl-21-(4-tert-butylphenyl)-5,5-dimethyl-N,N,15-triphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;5,5-dimethyl-8-N,8-N,24-N,24-N,15,21-hexakis-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaene-8,24-diamine;28,28-dimethyl-N,N,12,18-tetraphenyl-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine;5,5-dimethyl-N,N,15,24-tetraphenyl-21-(3-phenylphenyl)-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16(28),17,19,22(27),23,25-dodecaen-8-amine
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Frequently Asked Questions

What is the IUPAC name of 5,5,21,21-tetramethyl-N,N,15-triphenyl-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine?
The IUPAC name of 5,5,21,21-tetramethyl-N,N,15-triphenyl-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine (CID 176602224) is 5,5,21,21-tetramethyl-N,N,15-triphenyl-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine.
What is the SMILES notation for 5,5,21,21-tetramethyl-N,N,15-triphenyl-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine?
The canonical SMILES for 5,5,21,21-tetramethyl-N,N,15-triphenyl-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c(cc21)B1c2ccccc2C(C)(C)c2cccc(c21)N3c1ccccc1.
What is the InChIKey of 5,5,21,21-tetramethyl-N,N,15-triphenyl-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine?
The InChIKey is MKFKMZXDNCCFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39BN2/c1-47(2)38-23-14-15-25-42(38)49-43-31-41-37(30-45(43)51(34-21-12-7-13-22-34)44-26-16-24-39(47)46(44)49)36-28-27-35(29-40(36)48(41,3)4)50(32-17-8-5-9-18-32)33-19-10-6-11-20-33/h5-31H,1-4H3.
What are the key properties of 5,5,21,21-tetramethyl-N,N,15-triphenyl-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine?
5,5,21,21-tetramethyl-N,N,15-triphenyl-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine has a molecular weight of 654.67 g/mol, XLogP of 10.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,21,21-tetramethyl-N,N,15-triphenyl-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-8-amine is sourced from PubChem (CID 176602224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).