7,12,18,23-tetratert-butyl-27-methylidene-N,N-diphenyl-3-aza-15-boratetradecacyclo[35.10.2.12,15.13,10.116,20.04,9.021,26.030,48.031,36.041,49.042,47.014,52.028,50.029,51]dopentaconta-1,4(9),5,7,10(52),11,13,16,18,20(50),21(26),22,24,29(51),30(48),31,33,35,37(49),38,40,42,44,46-tetracosaen-39-amine

C79H69BN2 — CID 174095643

IUPAC7,12,18,23-tetratert-butyl-27-methylidene-N,N-diphenyl-3-aza-15-boratetradecacyclo[35.10.2.12,15.13,10.116,20.04,9.021,26.030,48.031,36.041,49.042,47.014,52.028,50.029,51]dopentaconta-1,4(9),5,7,10(52),11,13,16,18,20(50),21(26),22,24,29(51),30(48),31,33,35,37(49),38,40,42,44,46-tetracosaen-39-amine
SMILESC=C1c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)cc3c2C1c1c2c(c4c5ccccc5c5cc(N(c6ccccc6)c6ccccc6)cc6c7ccccc7c1c4c65)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B32
InChIInChI=1S/C79H69BN2/c1-44-52-34-32-45(76(2,3)4)36-57(52)59-38-47(78(8,9)10)40-63-68(59)66(44)72-69-55-30-22-20-28-53(55)60-42-51(81(49-24-16-14-17-25-49)50-26-18-15-19-27-50)43-61-54-29-21-23-31-56(54)70(71(69)67(60)61)75-73(72)80(63)64-41-48(79(11,12)13)39-62-58-37-46(77(5,6)7)33-35-65(58)82(75)74(62)64/h14-43,66H,1H2,2-13H3
InChIKeyHQCVMZDIRKMFSU-UHFFFAOYSA-N
MW1057.25 g/mol
LogP19.62
Rot. Bonds3

About 7,12,18,23-tetratert-butyl-27-methylidene-N,N-diphenyl-3-aza-15-boratetradecacyclo[35.10.2.12,15.13,10.116,20.04,9.021,26.030,48.031,36.041,49.042,47.014,52.028,50.029,51]dopentaconta-1,4(9),5,7,10(52),11,13,16,18,20(50),21(26),22,24,29(51),30(48),31,33,35,37(49),38,40,42,44,46-tetracosaen-39-amine

7,12,18,23-tetratert-butyl-27-methylidene-N,N-diphenyl-3-aza-15-boratetradecacyclo[35.10.2.12,15.13,10.116,20.04,9.021,26.030,48.031,36.041,49.042,47.014,52.028,50.029,51]dopentaconta-1,4(9),5,7,10(52),11,13,16,18,20(50),21(26),22,24,29(51),30(48),31,33,35,37(49),38,40,42,44,46-tetracosaen-39-amine (PubChem CID 174095643) has the molecular formula C79H69BN2 and a molecular weight of 1057.25 g/mol. Its IUPAC name is 7,12,18,23-tetratert-butyl-27-methylidene-N,N-diphenyl-3-aza-15-boratetradecacyclo[35.10.2.12,15.13,10.116,20.04,9.021,26.030,48.031,36.041,49.042,47.014,52.028,50.029,51]dopentaconta-1,4(9),5,7,10(52),11,13,16,18,20(50),21(26),22,24,29(51),30(48),31,33,35,37(49),38,40,42,44,46-tetracosaen-39-amine.

Molecular Properties

Compound Name7,12,18,23-tetratert-butyl-27-methylidene-N,N-diphenyl-3-aza-15-boratetradecacyclo[35.10.2.12,15.13,10.116,20.04,9.021,26.030,48.031,36.041,49.042,47.014,52.028,50.029,51]dopentaconta-1,4(9),5,7,10(52),11,13,16,18,20(50),21(26),22,24,29(51),30(48),31,33,35,37(49),38,40,42,44,46-tetracosaen-39-amine
PubChem CID174095643
Molecular FormulaC79H69BN2
Molecular Weight1057.25 g/mol
Exact Mass1056.56
IUPAC Name7,12,18,23-tetratert-butyl-27-methylidene-N,N-diphenyl-3-aza-15-boratetradecacyclo[35.10.2.12,15.13,10.116,20.04,9.021,26.030,48.031,36.041,49.042,47.014,52.028,50.029,51]dopentaconta-1,4(9),5,7,10(52),11,13,16,18,20(50),21(26),22,24,29(51),30(48),31,33,35,37(49),38,40,42,44,46-tetracosaen-39-amine
SMILESC=C1c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)cc3c2C1c1c2c(c4c5ccccc5c5cc(N(c6ccccc6)c6ccccc6)cc6c7ccccc7c1c4c65)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B32
InChIInChI=1S/C79H69BN2/c1-44-52-34-32-45(76(2,3)4)36-57(52)59-38-47(78(8,9)10)40-63-68(59)66(44)72-69-55-30-22-20-28-53(55)60-42-51(81(49-24-16-14-17-25-49)50-26-18-15-19-27-50)43-61-54-29-21-23-31-56(54)70(71(69)67(60)61)75-73(72)80(63)64-41-48(79(11,12)13)39-62-58-37-46(77(5,6)7)33-35-65(58)82(75)74(62)64/h14-43,66H,1H2,2-13H3
InChIKeyHQCVMZDIRKMFSU-UHFFFAOYSA-N
XLogP19.62
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.25
LogP ≤ 519.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,12,18,23-tetratert-butyl-27-methylidene-N,N-diphenyl-3-aza-15-boratetradecacyclo[35.10.2.12,15.13,10.116,20.04,9.021,26.030,48.031,36.041,49.042,47.014,52.028,50.029,51]dopentaconta-1,4(9),5,7,10(52),11,13,16,18,20(50),21(26),22,24,29(51),30(48),31,33,35,37(49),38,40,42,44,46-tetracosaen-39-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,12,18,23-tetratert-butyl-40-(3,6-ditert-butylcarbazol-9-yl)-3-aza-15-boratetradecacyclo[36.10.2.12,15.13,10.116,20.04,9.021,26.031,49.032,37.042,50.043,48.014,53.029,51.030,52]tripentaconta-1,4(9),5,7,10(53),11,13,16,18,20(51),21(26),22,24,30(52),31(49),32,34,36,38(50),39,41,43,45,47-tetracosaene
CID 174095267
6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene
CID 174094107
11,16-ditert-butyl-36,41-dimethyl-22-N,22-N,30-N,30-N,47-pentakis-phenyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene-22,30-diamine
CID 174026150
27,32-ditert-butyl-N,N-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaen-39-amine
CID 176825928
9-anthracen-9-yl-6-tert-butyl-N,N-diphenylcarbazol-3-amine
CID 58827498
6,11,17,22-tetramethyl-N,N-diphenyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaen-37-amine
CID 174094103
36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene
CID 174134933
38-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-3,27-diaza-15-boratetradecacyclo[34.10.2.12,15.13,10.116,20.04,9.021,26.029,47.030,35.040,48.041,46.014,51.027,49.028,50]henpentaconta-1(47),2(50),4,6,8,10,12,14(51),16(49),17,19,21,23,25,28,30,32,34,36,38,40(48),41,43,45-tetracosaene
CID 174095617
4,9,23,28-tetratert-butyl-N,N-bis[4-(4-tert-butylphenyl)phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-15-amine
CID 163936528
7,12,18,34,40-pentatert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1,4(9),5,7,10(48),11,13,16(21),17,19,23(47),24(45),26,28,30,32(46),33,35,38(43),39,41-henicosaene
CID 171599963
N-(4-tert-butylphenyl)-9-phenyl-N-[3-(4,9,16,27-tetratert-butyl-19,19-dimethyl-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)phenyl]carbazol-3-amine
CID 171468851
40-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,33-ditert-butyl-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20,22,24(43),26,28,30(45),31(36),32,34,38(44),39,41-henicosaene
CID 176875652

Frequently Asked Questions

What is the IUPAC name of 7,12,18,23-tetratert-butyl-27-methylidene-N,N-diphenyl-3-aza-15-boratetradecacyclo[35.10.2.12,15.13,10.116,20.04,9.021,26.030,48.031,36.041,49.042,47.014,52.028,50.029,51]dopentaconta-1,4(9),5,7,10(52),11,13,16,18,20(50),21(26),22,24,29(51),30(48),31,33,35,37(49),38,40,42,44,46-tetracosaen-39-amine?
The IUPAC name of 7,12,18,23-tetratert-butyl-27-methylidene-N,N-diphenyl-3-aza-15-boratetradecacyclo[35.10.2.12,15.13,10.116,20.04,9.021,26.030,48.031,36.041,49.042,47.014,52.028,50.029,51]dopentaconta-1,4(9),5,7,10(52),11,13,16,18,20(50),21(26),22,24,29(51),30(48),31,33,35,37(49),38,40,42,44,46-tetracosaen-39-amine (CID 174095643) is 7,12,18,23-tetratert-butyl-27-methylidene-N,N-diphenyl-3-aza-15-boratetradecacyclo[35.10.2.12,15.13,10.116,20.04,9.021,26.030,48.031,36.041,49.042,47.014,52.028,50.029,51]dopentaconta-1,4(9),5,7,10(52),11,13,16,18,20(50),21(26),22,24,29(51),30(48),31,33,35,37(49),38,40,42,44,46-tetracosaen-39-amine.
What is the SMILES notation for 7,12,18,23-tetratert-butyl-27-methylidene-N,N-diphenyl-3-aza-15-boratetradecacyclo[35.10.2.12,15.13,10.116,20.04,9.021,26.030,48.031,36.041,49.042,47.014,52.028,50.029,51]dopentaconta-1,4(9),5,7,10(52),11,13,16,18,20(50),21(26),22,24,29(51),30(48),31,33,35,37(49),38,40,42,44,46-tetracosaen-39-amine?
The canonical SMILES for 7,12,18,23-tetratert-butyl-27-methylidene-N,N-diphenyl-3-aza-15-boratetradecacyclo[35.10.2.12,15.13,10.116,20.04,9.021,26.030,48.031,36.041,49.042,47.014,52.028,50.029,51]dopentaconta-1,4(9),5,7,10(52),11,13,16,18,20(50),21(26),22,24,29(51),30(48),31,33,35,37(49),38,40,42,44,46-tetracosaen-39-amine is C=C1c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)cc3c2C1c1c2c(c4c5ccccc5c5cc(N(c6ccccc6)c6ccccc6)cc6c7ccccc7c1c4c65)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B32.
What is the InChIKey of 7,12,18,23-tetratert-butyl-27-methylidene-N,N-diphenyl-3-aza-15-boratetradecacyclo[35.10.2.12,15.13,10.116,20.04,9.021,26.030,48.031,36.041,49.042,47.014,52.028,50.029,51]dopentaconta-1,4(9),5,7,10(52),11,13,16,18,20(50),21(26),22,24,29(51),30(48),31,33,35,37(49),38,40,42,44,46-tetracosaen-39-amine?
The InChIKey is HQCVMZDIRKMFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H69BN2/c1-44-52-34-32-45(76(2,3)4)36-57(52)59-38-47(78(8,9)10)40-63-68(59)66(44)72-69-55-30-22-20-28-53(55)60-42-51(81(49-24-16-14-17-25-49)50-26-18-15-19-27-50)43-61-54-29-21-23-31-56(54)70(71(69)67(60)61)75-73(72)80(63)64-41-48(79(11,12)13)39-62-58-37-46(77(5,6)7)33-35-65(58)82(75)74(62)64/h14-43,66H,1H2,2-13H3.
What are the key properties of 7,12,18,23-tetratert-butyl-27-methylidene-N,N-diphenyl-3-aza-15-boratetradecacyclo[35.10.2.12,15.13,10.116,20.04,9.021,26.030,48.031,36.041,49.042,47.014,52.028,50.029,51]dopentaconta-1,4(9),5,7,10(52),11,13,16,18,20(50),21(26),22,24,29(51),30(48),31,33,35,37(49),38,40,42,44,46-tetracosaen-39-amine?
7,12,18,23-tetratert-butyl-27-methylidene-N,N-diphenyl-3-aza-15-boratetradecacyclo[35.10.2.12,15.13,10.116,20.04,9.021,26.030,48.031,36.041,49.042,47.014,52.028,50.029,51]dopentaconta-1,4(9),5,7,10(52),11,13,16,18,20(50),21(26),22,24,29(51),30(48),31,33,35,37(49),38,40,42,44,46-tetracosaen-39-amine has a molecular weight of 1057.25 g/mol, XLogP of 19.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12,18,23-tetratert-butyl-27-methylidene-N,N-diphenyl-3-aza-15-boratetradecacyclo[35.10.2.12,15.13,10.116,20.04,9.021,26.030,48.031,36.041,49.042,47.014,52.028,50.029,51]dopentaconta-1,4(9),5,7,10(52),11,13,16,18,20(50),21(26),22,24,29(51),30(48),31,33,35,37(49),38,40,42,44,46-tetracosaen-39-amine is sourced from PubChem (CID 174095643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).