5,14-dibutyl-9,10-diethyl-23-iodo-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaene

C42H45IN4 — CID 102312951

IUPAC5,14-dibutyl-9,10-diethyl-23-iodo-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaene
SMILESCCCCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC)c5CC)c(CCCC)c4C)-c1cc2ccc(I)cc2cc1-3
InChIInChI=1S/C42H45IN4/c1-7-11-13-31-24(5)35-20-41-33-18-26-15-16-28(43)17-27(26)19-34(33)42(47-41)21-36-25(6)32(14-12-8-2)40(45-36)23-38-30(10-4)29(9-3)37(46-38)22-39(31)44-35/h15-23,44,46H,7-14H2,1-6H3/b35-20+,36-21-,37-22-,38-23-,39-22+,40-23-,41-20-,42-21-
InChIKeyXHGJQKROLJCWFT-MCVCPWGKSA-N
MW732.75 g/mol
LogP12.30
Rot. Bonds8

About 5,14-dibutyl-9,10-diethyl-23-iodo-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaene

5,14-dibutyl-9,10-diethyl-23-iodo-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaene (PubChem CID 102312951) has the molecular formula C42H45IN4 and a molecular weight of 732.75 g/mol. Its IUPAC name is 5,14-dibutyl-9,10-diethyl-23-iodo-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaene.

Molecular Properties

Compound Name5,14-dibutyl-9,10-diethyl-23-iodo-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaene
PubChem CID102312951
Molecular FormulaC42H45IN4
Molecular Weight732.75 g/mol
Exact Mass732.27
IUPAC Name5,14-dibutyl-9,10-diethyl-23-iodo-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaene
SMILESCCCCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC)c5CC)c(CCCC)c4C)-c1cc2ccc(I)cc2cc1-3
InChIInChI=1S/C42H45IN4/c1-7-11-13-31-24(5)35-20-41-33-18-26-15-16-28(43)17-27(26)19-34(33)42(47-41)21-36-25(6)32(14-12-8-2)40(45-36)23-38-30(10-4)29(9-3)37(46-38)22-39(31)44-35/h15-23,44,46H,7-14H2,1-6H3/b35-20+,36-21-,37-22-,38-23-,39-22+,40-23-,41-20-,42-21-
InChIKeyXHGJQKROLJCWFT-MCVCPWGKSA-N
XLogP12.30
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.75
LogP ≤ 512.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,14-dibutyl-9,10-diethyl-23-iodo-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaene 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

2-(5,14-dibutyl-9,10-diethyl-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaen-23-yl)ethynyl-trimethylsilane
CID 102312952
3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin
CID 86190122
4,15-dibutyl-9,10-diethyl-5,14-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8,10,12,14,16(30),17,19(28),21,23,25-tetradecaene
CID 101051528
9,18,30,39-tetrabutyl-13,14,34,35-tetraethyl-8,19,29,40-tetramethyl-43,44,45,46,47,48,49,50-octazaundecacyclo[24.16.1.15,22.17,10.112,15.117,20.128,31.133,36.138,41.02,25.04,23]pentaconta-1(42),2(25),3,5,7(50),8,10,12,14,16,18,20(48),21,23,26,28(46),29,31,33,35,37,39,41(44)-tricosaene
CID 136732062
4-[3-[18-[3-(4-aminophenoxy)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propoxy]aniline
CID 70149004
4,9,14-triethyl-5,10,15-trimethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21,23-tridecaene
CID 102210129
8,17-dibutyl-12-[3-(7,18-dibutyl-12,13-diethyl-8,17-dimethyl-21,23-dihydroporphyrin-2-yl)phenyl]-2,3-diethyl-7,18-dimethyl-21,23-dihydroporphyrin
CID 15545742
5-[4-(3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin-5-yl)phenyl]-3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin
CID 136717757
2,7,12,17-tetramethyl-3,8,13,18-tetrakis(2-phenylethyl)-21,22-dihydroporphyrin
CID 11072769
2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin
CID 153425392
3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate;manganese(2+)
CID 10054601
tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(manganese(3+))
CID 173357328

Frequently Asked Questions

What is the IUPAC name of 5,14-dibutyl-9,10-diethyl-23-iodo-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaene?
The IUPAC name of 5,14-dibutyl-9,10-diethyl-23-iodo-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaene (CID 102312951) is 5,14-dibutyl-9,10-diethyl-23-iodo-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaene.
What is the SMILES notation for 5,14-dibutyl-9,10-diethyl-23-iodo-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaene?
The canonical SMILES for 5,14-dibutyl-9,10-diethyl-23-iodo-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaene is CCCCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC)c5CC)c(CCCC)c4C)-c1cc2ccc(I)cc2cc1-3.
What is the InChIKey of 5,14-dibutyl-9,10-diethyl-23-iodo-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaene?
The InChIKey is XHGJQKROLJCWFT-MCVCPWGKSA-N. The full InChI is InChI=1S/C42H45IN4/c1-7-11-13-31-24(5)35-20-41-33-18-26-15-16-28(43)17-27(26)19-34(33)42(47-41)21-36-25(6)32(14-12-8-2)40(45-36)23-38-30(10-4)29(9-3)37(46-38)22-39(31)44-35/h15-23,44,46H,7-14H2,1-6H3/b35-20+,36-21-,37-22-,38-23-,39-22+,40-23-,41-20-,42-21-.
What are the key properties of 5,14-dibutyl-9,10-diethyl-23-iodo-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaene?
5,14-dibutyl-9,10-diethyl-23-iodo-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaene has a molecular weight of 732.75 g/mol, XLogP of 12.30, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14-dibutyl-9,10-diethyl-23-iodo-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaene is sourced from PubChem (CID 102312951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).