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

C42H48N4 — CID 101051528

IUPAC4,15-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
SMILESCCCCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C1=C5Cc2ccccc2C1)c(CCCC)c4C)c(CC)c3CC
InChIInChI=1S/C42H48N4/c1-7-11-17-31-25(5)35-21-37-29(9-3)30(10-4)38(45-37)22-36-26(6)32(18-12-8-2)40(44-36)24-42-34-20-28-16-14-13-15-27(28)19-33(34)41(46-42)23-39(31)43-35/h13-16,21-24,43,45H,7-12,17-20H2,1-6H3/b35-21-,36-22-,37-21+,38-22+,39-23-,40-24-,41-23-,42-24-
InChIKeyMJMQRHYFBQTQLB-WGPKDXAASA-N
MW608.87 g/mol
LogP10.92
Rot. Bonds8

About 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

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 (PubChem CID 101051528) has the molecular formula C42H48N4 and a molecular weight of 608.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,15-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
PubChem CID101051528
Molecular FormulaC42H48N4
Molecular Weight608.87 g/mol
Exact Mass608.39
IUPAC Name4,15-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
SMILESCCCCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C1=C5Cc2ccccc2C1)c(CCCC)c4C)c(CC)c3CC
InChIInChI=1S/C42H48N4/c1-7-11-17-31-25(5)35-21-37-29(9-3)30(10-4)38(45-37)22-36-26(6)32(18-12-8-2)40(44-36)24-42-34-20-28-16-14-13-15-27(28)19-33(34)41(46-42)23-39(31)43-35/h13-16,21-24,43,45H,7-12,17-20H2,1-6H3/b35-21-,36-22-,37-21+,38-22+,39-23-,40-24-,41-23-,42-24-
InChIKeyMJMQRHYFBQTQLB-WGPKDXAASA-N
XLogP10.92
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 510.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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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
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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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C1=C5Cc2ccccc2C1)c(CCCC)c4C)c(CC)c3CC.
What is the InChIKey of 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?
The InChIKey is MJMQRHYFBQTQLB-WGPKDXAASA-N. The full InChI is InChI=1S/C42H48N4/c1-7-11-17-31-25(5)35-21-37-29(9-3)30(10-4)38(45-37)22-36-26(6)32(18-12-8-2)40(44-36)24-42-34-20-28-16-14-13-15-27(28)19-33(34)41(46-42)23-39(31)43-35/h13-16,21-24,43,45H,7-12,17-20H2,1-6H3/b35-21-,36-22-,37-21+,38-22+,39-23-,40-24-,41-23-,42-24-.
What are the key properties of 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?
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 has a molecular weight of 608.87 g/mol, XLogP of 10.92, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101051528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).