9,9,23,23,26-pentamethyl-N,N-diphenyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaen-6-amine

C45H37BN2 — CID 164770578

IUPAC9,9,23,23,26-pentamethyl-N,N-diphenyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaen-6-amine
SMILESCc1cc2c3c(c1)C(C)(C)c1ccccc1B3c1cccc3c4c(n-2c13)-c1ccc(N(c2ccccc2)c2ccccc2)cc1C4(C)C
InChIInChI=1S/C45H37BN2/c1-28-25-36-41-39(26-28)48-42-33(19-14-22-38(42)46(41)37-21-13-12-20-34(37)44(36,2)3)40-43(48)32-24-23-31(27-35(32)45(40,4)5)47(29-15-8-6-9-16-29)30-17-10-7-11-18-30/h6-27H,1-5H3
InChIKeyFFCPMAHWKQIDEI-UHFFFAOYSA-N
MW616.62 g/mol
LogP9.18
Rot. Bonds3

About 9,9,23,23,26-pentamethyl-N,N-diphenyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaen-6-amine

9,9,23,23,26-pentamethyl-N,N-diphenyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaen-6-amine (PubChem CID 164770578) has the molecular formula C45H37BN2 and a molecular weight of 616.62 g/mol. Its IUPAC name is 9,9,23,23,26-pentamethyl-N,N-diphenyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaen-6-amine.

Molecular Properties

Compound Name9,9,23,23,26-pentamethyl-N,N-diphenyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaen-6-amine
PubChem CID164770578
Molecular FormulaC45H37BN2
Molecular Weight616.62 g/mol
Exact Mass616.30
IUPAC Name9,9,23,23,26-pentamethyl-N,N-diphenyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaen-6-amine
SMILESCc1cc2c3c(c1)C(C)(C)c1ccccc1B3c1cccc3c4c(n-2c13)-c1ccc(N(c2ccccc2)c2ccccc2)cc1C4(C)C
InChIInChI=1S/C45H37BN2/c1-28-25-36-41-39(26-28)48-42-33(19-14-22-38(42)46(41)37-21-13-12-20-34(37)44(36,2)3)40-43(48)32-24-23-31(27-35(32)45(40,4)5)47(29-15-8-6-9-16-29)30-17-10-7-11-18-30/h6-27H,1-5H3
InChIKeyFFCPMAHWKQIDEI-UHFFFAOYSA-N
XLogP9.18
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.62
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,9,23,23,26-pentamethyl-N,N-diphenyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaen-6-amine with MolForge

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Related Compounds

16,29,29-trimethyl-N,N-diphenyl-19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaen-26-amine
CID 147957388
20-tert-butyl-23-(3-tert-butylphenyl)-9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine
CID 164771155
23,23-dimethyl-6-N,6-N,26-N,26-N-tetraphenyl-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaene-6,26-diamine
CID 164770092
9,9,26-trimethyl-N,N-diphenyl-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine
CID 164770487
23,23,26-trimethyl-N,N-diphenyl-9-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24(30),25,27-tridecaen-12-amine
CID 164770307
N,N,8,8,30,30-hexakis-phenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine
CID 164771100
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
N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9,9,26-trimethyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24(30),25,27-tridecaen-20-amine
CID 164771048
12-[[9,9-dimethyl-20-(N-phenylanilino)-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-26-yl]methyl]-26-methyl-N,N-diphenyl-9-oxa-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine
CID 174007317
23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine
CID 164770048
9,9-dimethyl-N,N-bis(4-methylphenyl)-8-(4,9,27-tritert-butyl-16,19,19-trimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)fluoren-2-amine
CID 171468814
9,9-dimethyl-23-phenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene
CID 162424634

Frequently Asked Questions

What is the IUPAC name of 9,9,23,23,26-pentamethyl-N,N-diphenyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaen-6-amine?
The IUPAC name of 9,9,23,23,26-pentamethyl-N,N-diphenyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaen-6-amine (CID 164770578) is 9,9,23,23,26-pentamethyl-N,N-diphenyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaen-6-amine.
What is the SMILES notation for 9,9,23,23,26-pentamethyl-N,N-diphenyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaen-6-amine?
The canonical SMILES for 9,9,23,23,26-pentamethyl-N,N-diphenyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaen-6-amine is Cc1cc2c3c(c1)C(C)(C)c1ccccc1B3c1cccc3c4c(n-2c13)-c1ccc(N(c2ccccc2)c2ccccc2)cc1C4(C)C.
What is the InChIKey of 9,9,23,23,26-pentamethyl-N,N-diphenyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaen-6-amine?
The InChIKey is FFCPMAHWKQIDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37BN2/c1-28-25-36-41-39(26-28)48-42-33(19-14-22-38(42)46(41)37-21-13-12-20-34(37)44(36,2)3)40-43(48)32-24-23-31(27-35(32)45(40,4)5)47(29-15-8-6-9-16-29)30-17-10-7-11-18-30/h6-27H,1-5H3.
What are the key properties of 9,9,23,23,26-pentamethyl-N,N-diphenyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaen-6-amine?
9,9,23,23,26-pentamethyl-N,N-diphenyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaen-6-amine has a molecular weight of 616.62 g/mol, XLogP of 9.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,23,23,26-pentamethyl-N,N-diphenyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaen-6-amine is sourced from PubChem (CID 164770578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).