25,25-dimethyl-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene

C49H35BN2 — CID 174015515

IUPAC25,25-dimethyl-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene
SMILESCC1(C)c2ccccc2N2c3cc(-c4ccccc4)cc4c3B(c3cccc1c32)N(c1ccc(-c2ccccc2)cc1)c1cc2ccccc2cc1-4
InChIInChI=1S/C49H35BN2/c1-49(2)41-20-11-12-23-44(41)51-46-31-37(33-16-7-4-8-17-33)29-40-39-28-35-18-9-10-19-36(35)30-45(39)52(50(47(40)46)43-22-13-21-42(49)48(43)51)38-26-24-34(25-27-38)32-14-5-3-6-15-32/h3-31H,1-2H3
InChIKeyFKODBBHSLNYFNP-UHFFFAOYSA-N
MW662.65 g/mol
LogP11.52
Rot. Bonds3

About 25,25-dimethyl-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene

25,25-dimethyl-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene (PubChem CID 174015515) has the molecular formula C49H35BN2 and a molecular weight of 662.65 g/mol. Its IUPAC name is 25,25-dimethyl-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene.

Molecular Properties

Compound Name25,25-dimethyl-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene
PubChem CID174015515
Molecular FormulaC49H35BN2
Molecular Weight662.65 g/mol
Exact Mass662.29
IUPAC Name25,25-dimethyl-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene
SMILESCC1(C)c2ccccc2N2c3cc(-c4ccccc4)cc4c3B(c3cccc1c32)N(c1ccc(-c2ccccc2)cc1)c1cc2ccccc2cc1-4
InChIInChI=1S/C49H35BN2/c1-49(2)41-20-11-12-23-44(41)51-46-31-37(33-16-7-4-8-17-33)29-40-39-28-35-18-9-10-19-36(35)30-45(39)52(50(47(40)46)43-22-13-21-42(49)48(43)51)38-26-24-34(25-27-38)32-14-5-3-6-15-32/h3-31H,1-2H3
InChIKeyFKODBBHSLNYFNP-UHFFFAOYSA-N
XLogP11.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.65
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 25,25-dimethyl-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene with MolForge

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Related Compounds

19-(9,9-dimethylfluoren-1-yl)-12,12-dimethyl-22,28-diphenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaene
CID 174123231
15-(2,6-dimethylphenyl)-6,6,9,9,25,25-hexamethyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene
CID 174017021
13,13,24,24,27,27-hexamethyl-33-phenyl-20-(4-phenylphenyl)-2,20-diaza-19-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.023,28.031,35.018,36]hexatriaconta-1(34),3(12),4,6,8,10,14,16,18(36),21,23(28),29,31(35),32-tetradecaene
CID 174123240
16-(9,9-dimethylfluoren-1-yl)-9,9-dimethyl-19,25-diphenyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaene
CID 174018068
6,6,9,9-tetramethyl-15,25,25-triphenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene
CID 174123290
27,27-dimethyl-17-phenyl-9-oxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 174014839
9,9,27,27-tetramethyl-17-phenyl-2,20-diaza-9-sila-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 174014887
19-(9,9-dimethylfluoren-1-yl)-12,12,28-trimethyl-22-phenyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2,4,6,8,10,13,15,17(31),20(25),21,23,26(32),27,29-tetradecaene
CID 174123222
15-(2,6-dimethylphenyl)-25,25-dimethyl-2-(4-phenylphenyl)-2,18-diaza-25-sila-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene
CID 174016725
N,N-bis(4-tert-butylphenyl)-26,26-dimethyl-19-(4-phenylphenyl)-5-oxa-19,33-diaza-20-boradecacyclo[18.17.1.121,25.02,18.04,16.06,15.08,13.027,32.034,38.033,39]nonatriaconta-1(38),2(18),3,6,8,10,12,14,16,21(39),22,24,27,29,31,34,36-heptadecaen-36-amine
CID 174131349
6,6,9,9,25,25-hexamethyl-15-pentyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene
CID 174017012
4,4,26,26-tetramethyl-15-phenyl-19-(3-phenylphenyl)-19,37-diaza-20-boradecacyclo[18.17.1.121,25.03,11.05,10.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1(38),2,5,7,9,11,13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene
CID 174016584

Frequently Asked Questions

What is the IUPAC name of 25,25-dimethyl-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene?
The IUPAC name of 25,25-dimethyl-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene (CID 174015515) is 25,25-dimethyl-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene.
What is the SMILES notation for 25,25-dimethyl-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene?
The canonical SMILES for 25,25-dimethyl-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene is CC1(C)c2ccccc2N2c3cc(-c4ccccc4)cc4c3B(c3cccc1c32)N(c1ccc(-c2ccccc2)cc1)c1cc2ccccc2cc1-4.
What is the InChIKey of 25,25-dimethyl-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene?
The InChIKey is FKODBBHSLNYFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35BN2/c1-49(2)41-20-11-12-23-44(41)51-46-31-37(33-16-7-4-8-17-33)29-40-39-28-35-18-9-10-19-36(35)30-45(39)52(50(47(40)46)43-22-13-21-42(49)48(43)51)38-26-24-34(25-27-38)32-14-5-3-6-15-32/h3-31H,1-2H3.
What are the key properties of 25,25-dimethyl-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene?
25,25-dimethyl-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene has a molecular weight of 662.65 g/mol, XLogP of 11.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 25,25-dimethyl-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene is sourced from PubChem (CID 174015515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).