N,N,12,18-tetranaphthalen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-amine

C66H42BN3 — CID 140965898

IUPACN,N,12,18-tetranaphthalen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-amine
SMILESc1ccc2cc(N(c3cc4c5c(c3)N(c3ccc6ccccc6c3)c3cc6ccccc6cc3B5c3cc5ccccc5cc3N4c3ccc4ccccc4c3)c3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C66H42BN3/c1-5-17-47-33-55(29-25-43(47)13-1)68(56-30-26-44-14-2-6-18-48(44)34-56)59-41-64-66-65(42-59)70(58-32-28-46-16-4-8-20-50(46)36-58)63-40-54-24-12-10-22-52(54)38-61(63)67(66)60-37-51-21-9-11-23-53(51)39-62(60)69(64)57-31-27-45-15-3-7-19-49(45)35-57/h1-42H
InChIKeyNLODTZDZNMNZRB-UHFFFAOYSA-N
MW887.90 g/mol
LogP16.16
Rot. Bonds5

About N,N,12,18-tetranaphthalen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-amine

N,N,12,18-tetranaphthalen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-amine (PubChem CID 140965898) has the molecular formula C66H42BN3 and a molecular weight of 887.90 g/mol. Its IUPAC name is N,N,12,18-tetranaphthalen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-amine.

Molecular Properties

Compound NameN,N,12,18-tetranaphthalen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-amine
PubChem CID140965898
Molecular FormulaC66H42BN3
Molecular Weight887.90 g/mol
Exact Mass887.35
IUPAC NameN,N,12,18-tetranaphthalen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-amine
SMILESc1ccc2cc(N(c3cc4c5c(c3)N(c3ccc6ccccc6c3)c3cc6ccccc6cc3B5c3cc5ccccc5cc3N4c3ccc4ccccc4c3)c3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C66H42BN3/c1-5-17-47-33-55(29-25-43(47)13-1)68(56-30-26-44-14-2-6-18-48(44)34-56)59-41-64-66-65(42-59)70(58-32-28-46-16-4-8-20-50(46)36-58)63-40-54-24-12-10-22-52(54)38-61(63)67(66)60-37-51-21-9-11-23-53(51)39-62(60)69(64)57-31-27-45-15-3-7-19-49(45)35-57/h1-42H
InChIKeyNLODTZDZNMNZRB-UHFFFAOYSA-N
XLogP16.16
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.90
LogP ≤ 516.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N,12,18-tetranaphthalen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-amine with MolForge

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Related Compounds

N,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine
CID 156896396
N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine
CID 157394491
4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenyl-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-11-amine
CID 167359748
N-(4-naphthalen-2-ylphenyl)-N-phenyl-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-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-11-amine
CID 167359772
19-anthracen-2-yl-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene
CID 170670400
N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;14-naphthalen-2-yl-N,N,8-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;14-naphthalen-2-yl-N,N,8-tris(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;N,N,8-tris(4-methylphenyl)-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine
CID 163662544
17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
CID 158347462
12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene
CID 123677086
5,5,12,12,26,26,33,33-octamethyl-N,N-diphenyl-16,22-bis(9,9,10,10-tetramethylanthracen-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaen-19-amine
CID 166497659
8,14-dinaphthalen-1-yl-5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-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-nonaene-5,11,17-triamine
CID 140965981
4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-2-yl-N-(2-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-11-amine
CID 162494565
N,N-diphenyl-4,18-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-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-11-amine
CID 157213018

Frequently Asked Questions

What is the IUPAC name of N,N,12,18-tetranaphthalen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-amine?
The IUPAC name of N,N,12,18-tetranaphthalen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-amine (CID 140965898) is N,N,12,18-tetranaphthalen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-amine.
What is the SMILES notation for N,N,12,18-tetranaphthalen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-amine?
The canonical SMILES for N,N,12,18-tetranaphthalen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-amine is c1ccc2cc(N(c3cc4c5c(c3)N(c3ccc6ccccc6c3)c3cc6ccccc6cc3B5c3cc5ccccc5cc3N4c3ccc4ccccc4c3)c3ccc4ccccc4c3)ccc2c1.
What is the InChIKey of N,N,12,18-tetranaphthalen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-amine?
The InChIKey is NLODTZDZNMNZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42BN3/c1-5-17-47-33-55(29-25-43(47)13-1)68(56-30-26-44-14-2-6-18-48(44)34-56)59-41-64-66-65(42-59)70(58-32-28-46-16-4-8-20-50(46)36-58)63-40-54-24-12-10-22-52(54)38-61(63)67(66)60-37-51-21-9-11-23-53(51)39-62(60)69(64)57-31-27-45-15-3-7-19-49(45)35-57/h1-42H.
What are the key properties of N,N,12,18-tetranaphthalen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-amine?
N,N,12,18-tetranaphthalen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-amine has a molecular weight of 887.90 g/mol, XLogP of 16.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,12,18-tetranaphthalen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-amine is sourced from PubChem (CID 140965898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).