12-butyl-8,16-diethyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,19-diamine

C54H47BN4 — CID 174197240

IUPAC12-butyl-8,16-diethyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,19-diamine
SMILESCCCCc1cc2c3c(c1)-n1c(CC)cc4c(N(c5ccccc5)c5ccccc5)ccc(c41)B3c1ccc(N(c3ccccc3)c3ccccc3)c3cc(CC)n-2c13
InChIInChI=1S/C54H47BN4/c1-4-7-20-37-33-50-52-51(34-37)59-39(6-3)36-45-49(57(42-25-16-10-17-26-42)43-27-18-11-19-28-43)32-30-47(54(45)59)55(52)46-29-31-48(44-35-38(5-2)58(50)53(44)46)56(40-21-12-8-13-22-40)41-23-14-9-15-24-41/h8-19,21-36H,4-7,20H2,1-3H3
InChIKeyPKPNLLPSYVKXNA-UHFFFAOYSA-N
MW762.81 g/mol
LogP12.12
Rot. Bonds11

About 12-butyl-8,16-diethyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,19-diamine

12-butyl-8,16-diethyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,19-diamine (PubChem CID 174197240) has the molecular formula C54H47BN4 and a molecular weight of 762.81 g/mol. Its IUPAC name is 12-butyl-8,16-diethyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,19-diamine.

Molecular Properties

Compound Name12-butyl-8,16-diethyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,19-diamine
PubChem CID174197240
Molecular FormulaC54H47BN4
Molecular Weight762.81 g/mol
Exact Mass762.39
IUPAC Name12-butyl-8,16-diethyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,19-diamine
SMILESCCCCc1cc2c3c(c1)-n1c(CC)cc4c(N(c5ccccc5)c5ccccc5)ccc(c41)B3c1ccc(N(c3ccccc3)c3ccccc3)c3cc(CC)n-2c13
InChIInChI=1S/C54H47BN4/c1-4-7-20-37-33-50-52-51(34-37)59-39(6-3)36-45-49(57(42-25-16-10-17-26-42)43-27-18-11-19-28-43)32-30-47(54(45)59)55(52)46-29-31-48(44-35-38(5-2)58(50)53(44)46)56(40-21-12-8-13-22-40)41-23-14-9-15-24-41/h8-19,21-36H,4-7,20H2,1-3H3
InChIKeyPKPNLLPSYVKXNA-UHFFFAOYSA-N
XLogP12.12
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.81
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-butyl-8,16-diethyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,19-diamine with MolForge

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Related Compounds

5-N,5-N,19-N,19-N-tetrakis(4-ethylphenyl)-8,16-dimethyl-12-N,12-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine
CID 170936514
8,16-dimethyl-5-N,5-N,19-N,19-N-tetranaphthalen-1-yl-12-N,12-N-bis(4-propylphenyl)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine
CID 174196845
8-(4-butyl-2-methylphenyl)-N-naphthalen-1-yl-N,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 163539556
8-N,8-N,16-N,16-N-tetraethyl-5-N,19-N-dinaphthalen-2-yl-5-N,19-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,8,16,19-tetramine
CID 170936582
1-N,4-N-bis(3,5-dibutylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 19842982
15-(4-tert-butylphenyl)-21-(4-butylphenyl)-N-phenyl-N-(2-phenylphenyl)-6,30-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine
CID 163751528
13-N,13-N,19-N,19-N,30-N,30-N,36-N,36-N,16,33-decakis-phenyl-16,22,27,33-tetraza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,19,30,36-tetramine
CID 160798023
13-N,13-N,25-N,25-N-tetraphenyl-17,21-bis(2,4,6-trimethylphenyl)-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6,8,10,12,14,16(34),18,22(33),23,25,27,29,31-pentadecaene-13,25-diamine
CID 167378467
8,15,16-trimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine
CID 155654627
3-butyl-N-(3-butylphenyl)-N-phenylaniline
CID 90178850
9-N,10-N-bis(4-butylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine
CID 21480306
4,18-dibutyl-N,N,8,14-tetrakis(4-butylphenyl)-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 147741710

Frequently Asked Questions

What is the IUPAC name of 12-butyl-8,16-diethyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,19-diamine?
The IUPAC name of 12-butyl-8,16-diethyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,19-diamine (CID 174197240) is 12-butyl-8,16-diethyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,19-diamine.
What is the SMILES notation for 12-butyl-8,16-diethyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,19-diamine?
The canonical SMILES for 12-butyl-8,16-diethyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,19-diamine is CCCCc1cc2c3c(c1)-n1c(CC)cc4c(N(c5ccccc5)c5ccccc5)ccc(c41)B3c1ccc(N(c3ccccc3)c3ccccc3)c3cc(CC)n-2c13.
What is the InChIKey of 12-butyl-8,16-diethyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,19-diamine?
The InChIKey is PKPNLLPSYVKXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47BN4/c1-4-7-20-37-33-50-52-51(34-37)59-39(6-3)36-45-49(57(42-25-16-10-17-26-42)43-27-18-11-19-28-43)32-30-47(54(45)59)55(52)46-29-31-48(44-35-38(5-2)58(50)53(44)46)56(40-21-12-8-13-22-40)41-23-14-9-15-24-41/h8-19,21-36H,4-7,20H2,1-3H3.
What are the key properties of 12-butyl-8,16-diethyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,19-diamine?
12-butyl-8,16-diethyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,19-diamine has a molecular weight of 762.81 g/mol, XLogP of 12.12, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-butyl-8,16-diethyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,19-diamine is sourced from PubChem (CID 174197240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).