27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-12,12-dimethyl-18,23-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene

C65H57BN2 — CID 174134569

IUPAC27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-12,12-dimethyl-18,23-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene
SMILESCCCCc1ccc(N2B3c4ccc5c(c4N(c4ccc(CCCC)cc4-c4ccccc4)c4cc(-c6ccccc6)cc(c43)-c3cc(-c4ccccc4)ccc32)C(C)(C)c2ccccc2-5)cc1
InChIInChI=1S/C65H57BN2/c1-5-7-20-44-30-34-51(35-31-44)68-60-39-33-49(46-22-12-9-13-23-46)41-55(60)56-42-50(47-24-14-10-15-25-47)43-61-63(56)66(68)58-37-36-53-52-28-18-19-29-57(52)65(3,4)62(53)64(58)67(61)59-38-32-45(21-8-6-2)40-54(59)48-26-16-11-17-27-48/h9-19,22-43H,5-8,20-21H2,1-4H3
InChIKeyHDCVPGRKRMFAAT-UHFFFAOYSA-N
MW877.00 g/mol
LogP16.39
Rot. Bonds11

About 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-12,12-dimethyl-18,23-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene

27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-12,12-dimethyl-18,23-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene (PubChem CID 174134569) has the molecular formula C65H57BN2 and a molecular weight of 877.00 g/mol. Its IUPAC name is 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-12,12-dimethyl-18,23-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene.

Molecular Properties

Compound Name27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-12,12-dimethyl-18,23-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene
PubChem CID174134569
Molecular FormulaC65H57BN2
Molecular Weight877.00 g/mol
Exact Mass876.46
IUPAC Name27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-12,12-dimethyl-18,23-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene
SMILESCCCCc1ccc(N2B3c4ccc5c(c4N(c4ccc(CCCC)cc4-c4ccccc4)c4cc(-c6ccccc6)cc(c43)-c3cc(-c4ccccc4)ccc32)C(C)(C)c2ccccc2-5)cc1
InChIInChI=1S/C65H57BN2/c1-5-7-20-44-30-34-51(35-31-44)68-60-39-33-49(46-22-12-9-13-23-46)41-55(60)56-42-50(47-24-14-10-15-25-47)43-61-63(56)66(68)58-37-36-53-52-28-18-19-29-57(52)65(3,4)62(53)64(58)67(61)59-38-32-45(21-8-6-2)40-54(59)48-26-16-11-17-27-48/h9-19,22-43H,5-8,20-21H2,1-4H3
InChIKeyHDCVPGRKRMFAAT-UHFFFAOYSA-N
XLogP16.39
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.00
LogP ≤ 516.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-12,12-dimethyl-18,23-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene with MolForge

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Related Compounds

15-(4-butyl-2-phenylphenyl)-6,6,18-trimethyl-24,27-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaene
CID 174134370
18-butyl-27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-11,11-dimethyl-N,N-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-23-amine
CID 174134761
15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-6-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21,23,25-dodecaene
CID 174142798
19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-30,30-dimethyl-15-phenyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21,23(31),24,26,28,32-pentadecaene
CID 174139684
N,27-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,18-diphenyl-6-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaen-23-amine
CID 174142842
20-(4-butyl-2-phenylphenyl)-9,9-dimethyl-17-phenyl-30-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),24,26,28,32-pentadecaene
CID 174134850
N,N-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaen-23-amine
CID 174142857
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
N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,27-diphenyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine
CID 174134746
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
19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-16-phenyl-10-oxa-25-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.026,31]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22,24(32),26,28,30-pentadecaene
CID 174139648
28-butyl-19-(3,5-diphenylphenyl)-5,5,8,8,12,12-hexamethyl-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20,22,24,26(32),27,29-dodecaene
CID 174134086

Frequently Asked Questions

What is the IUPAC name of 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-12,12-dimethyl-18,23-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene?
The IUPAC name of 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-12,12-dimethyl-18,23-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene (CID 174134569) is 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-12,12-dimethyl-18,23-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene.
What is the SMILES notation for 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-12,12-dimethyl-18,23-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene?
The canonical SMILES for 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-12,12-dimethyl-18,23-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene is CCCCc1ccc(N2B3c4ccc5c(c4N(c4ccc(CCCC)cc4-c4ccccc4)c4cc(-c6ccccc6)cc(c43)-c3cc(-c4ccccc4)ccc32)C(C)(C)c2ccccc2-5)cc1.
What is the InChIKey of 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-12,12-dimethyl-18,23-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene?
The InChIKey is HDCVPGRKRMFAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H57BN2/c1-5-7-20-44-30-34-51(35-31-44)68-60-39-33-49(46-22-12-9-13-23-46)41-55(60)56-42-50(47-24-14-10-15-25-47)43-61-63(56)66(68)58-37-36-53-52-28-18-19-29-57(52)65(3,4)62(53)64(58)67(61)59-38-32-45(21-8-6-2)40-54(59)48-26-16-11-17-27-48/h9-19,22-43H,5-8,20-21H2,1-4H3.
What are the key properties of 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-12,12-dimethyl-18,23-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene?
27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-12,12-dimethyl-18,23-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene has a molecular weight of 877.00 g/mol, XLogP of 16.39, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-12,12-dimethyl-18,23-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene is sourced from PubChem (CID 174134569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).