3-N,3-N,15-N,15-N-tetrakis(4-propan-2-ylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene-3,15-diamine

C66H58N2 — CID 59546794

IUPAC3-N,3-N,15-N,15-N-tetrakis(4-propan-2-ylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene-3,15-diamine
SMILESCC(C)c1ccc(N(c2ccc(C(C)C)cc2)c2c3cc4c5ccccc5c5cccc(c3c(N(c3ccc(C(C)C)cc3)c3ccc(C(C)C)cc3)c3c6cccc7cccc(c23)c76)c54)cc1
InChIInChI=1S/C66H58N2/c1-39(2)43-22-30-48(31-23-43)67(49-32-24-44(25-33-49)40(3)4)65-59-38-58-53-17-10-9-16-52(53)54-18-13-21-57(61(54)58)62(59)66(64-56-20-12-15-47-14-11-19-55(60(47)56)63(64)65)68(50-34-26-45(27-35-50)41(5)6)51-36-28-46(29-37-51)42(7)8/h9-42H,1-8H3
InChIKeyIYSHEGARFPJISA-UHFFFAOYSA-N
MW879.20 g/mol
LogP20.07
Rot. Bonds10

About 3-N,3-N,15-N,15-N-tetrakis(4-propan-2-ylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene-3,15-diamine

3-N,3-N,15-N,15-N-tetrakis(4-propan-2-ylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene-3,15-diamine (PubChem CID 59546794) has the molecular formula C66H58N2 and a molecular weight of 879.20 g/mol. Its IUPAC name is 3-N,3-N,15-N,15-N-tetrakis(4-propan-2-ylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene-3,15-diamine.

Molecular Properties

Compound Name3-N,3-N,15-N,15-N-tetrakis(4-propan-2-ylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene-3,15-diamine
PubChem CID59546794
Molecular FormulaC66H58N2
Molecular Weight879.20 g/mol
Exact Mass878.46
IUPAC Name3-N,3-N,15-N,15-N-tetrakis(4-propan-2-ylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene-3,15-diamine
SMILESCC(C)c1ccc(N(c2ccc(C(C)C)cc2)c2c3cc4c5ccccc5c5cccc(c3c(N(c3ccc(C(C)C)cc3)c3ccc(C(C)C)cc3)c3c6cccc7cccc(c23)c76)c54)cc1
InChIInChI=1S/C66H58N2/c1-39(2)43-22-30-48(31-23-43)67(49-32-24-44(25-33-49)40(3)4)65-59-38-58-53-17-10-9-16-52(53)54-18-13-21-57(61(54)58)62(59)66(64-56-20-12-15-47-14-11-19-55(60(47)56)63(64)65)68(50-34-26-45(27-35-50)41(5)6)51-36-28-46(29-37-51)42(7)8/h9-42H,1-8H3
InChIKeyIYSHEGARFPJISA-UHFFFAOYSA-N
XLogP20.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.20
LogP ≤ 520.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-N,3-N,15-N,15-N-tetrakis(4-propan-2-ylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene-3,15-diamine with MolForge

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Related Compounds

3,15-di(propan-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene
CID 59546753
3,15-bis[3,5-di(propan-2-yl)phenyl]octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene
CID 59546769
9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine
CID 59133310
N-[4-[4-(N-naphthalen-1-yl-4-propan-2-ylanilino)phenyl]phenyl]-N-(4-propan-2-ylphenyl)naphthalen-1-amine
CID 66791153
4-N,4-N-dinaphthalen-2-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine;9-N,9-N-diphenyl-10-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine
CID 159721298
N,N-bis(4-methylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaen-8-amine
CID 20733629
4-N,9-N-bis(4-methylphenyl)-4-N,9-N-bis(4-propan-2-ylphenyl)pyrene-4,9-diamine
CID 59533086
4-N,4-N-dinaphthalen-2-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine;9-N,9-N-diphenyl-10-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine;N-[4-[4-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]-N,4-diphenylaniline
CID 157170730
9,20-bis(4-propan-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 59805370
undecacyclo[23.13.1.126,30.02,23.03,12.06,11.010,15.013,22.014,19.035,39.034,40]tetraconta-1(38),2,4,6(11),7,9,12,14(19),15,17,20,22,24,26,28,30(40),31,33,35(39),36-icosaene
CID 12771537
1-butyl-9-N,10-N-diphenyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine
CID 141437098
2-N,6-N-dinaphthalen-2-yl-9,10-diphenyl-2-N,6-N-bis(4-propan-2-ylphenyl)anthracene-2,6-diamine
CID 143986181

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,15-N,15-N-tetrakis(4-propan-2-ylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene-3,15-diamine?
The IUPAC name of 3-N,3-N,15-N,15-N-tetrakis(4-propan-2-ylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene-3,15-diamine (CID 59546794) is 3-N,3-N,15-N,15-N-tetrakis(4-propan-2-ylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene-3,15-diamine.
What is the SMILES notation for 3-N,3-N,15-N,15-N-tetrakis(4-propan-2-ylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene-3,15-diamine?
The canonical SMILES for 3-N,3-N,15-N,15-N-tetrakis(4-propan-2-ylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene-3,15-diamine is CC(C)c1ccc(N(c2ccc(C(C)C)cc2)c2c3cc4c5ccccc5c5cccc(c3c(N(c3ccc(C(C)C)cc3)c3ccc(C(C)C)cc3)c3c6cccc7cccc(c23)c76)c54)cc1.
What is the InChIKey of 3-N,3-N,15-N,15-N-tetrakis(4-propan-2-ylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene-3,15-diamine?
The InChIKey is IYSHEGARFPJISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H58N2/c1-39(2)43-22-30-48(31-23-43)67(49-32-24-44(25-33-49)40(3)4)65-59-38-58-53-17-10-9-16-52(53)54-18-13-21-57(61(54)58)62(59)66(64-56-20-12-15-47-14-11-19-55(60(47)56)63(64)65)68(50-34-26-45(27-35-50)41(5)6)51-36-28-46(29-37-51)42(7)8/h9-42H,1-8H3.
What are the key properties of 3-N,3-N,15-N,15-N-tetrakis(4-propan-2-ylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene-3,15-diamine?
3-N,3-N,15-N,15-N-tetrakis(4-propan-2-ylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene-3,15-diamine has a molecular weight of 879.20 g/mol, XLogP of 20.07, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,15-N,15-N-tetrakis(4-propan-2-ylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene-3,15-diamine is sourced from PubChem (CID 59546794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).