1,2,3,3,8,8,9,11,12,13,13,18,18,20-tetradecamethyl-6,16,22,26,29,34,37,39-octazanonacyclo[9.9.4.42,9.412,20.24,7.214,17.221,24.227,30.233,36]dotetraconta-4,6,14,16,21,23,25,27,29,31,33(40),34,36(39),37,41-pentadecaene

C48H58N8 — CID 129132397

IUPAC1,2,3,3,8,8,9,11,12,13,13,18,18,20-tetradecamethyl-6,16,22,26,29,34,37,39-octazanonacyclo[9.9.4.42,9.412,20.24,7.214,17.221,24.227,30.233,36]dotetraconta-4,6,14,16,21,23,25,27,29,31,33(40),34,36(39),37,41-pentadecaene
SMILESCC1(C)CC2(C)c3ccc(nc3)C(C)(C(C)(C)c3ccc1nc3)C1(C)CC3(C)c4cnc(cn4)C(C)(C(C)(C)c4cnc(nc4)C3(C)C)C2(C)c2ncc1cn2
InChIInChI=1S/C48H58N8/c1-39(2)27-43(9)30-16-18-34(50-20-30)46(12,40(3,4)29-15-17-33(39)49-19-29)44(10)28-45(11)35-25-52-36(26-51-35)47(13,48(43,14)38-55-23-32(44)24-56-38)41(5,6)31-21-53-37(54-22-31)42(45,7)8/h15-26H,27-28H2,1-14H3
InChIKeySZVKDXUIGRWMCJ-UHFFFAOYSA-N
MW747.05 g/mol
LogP9.14
Rot. Bonds

About 1,2,3,3,8,8,9,11,12,13,13,18,18,20-tetradecamethyl-6,16,22,26,29,34,37,39-octazanonacyclo[9.9.4.42,9.412,20.24,7.214,17.221,24.227,30.233,36]dotetraconta-4,6,14,16,21,23,25,27,29,31,33(40),34,36(39),37,41-pentadecaene

1,2,3,3,8,8,9,11,12,13,13,18,18,20-tetradecamethyl-6,16,22,26,29,34,37,39-octazanonacyclo[9.9.4.42,9.412,20.24,7.214,17.221,24.227,30.233,36]dotetraconta-4,6,14,16,21,23,25,27,29,31,33(40),34,36(39),37,41-pentadecaene (PubChem CID 129132397) has the molecular formula C48H58N8 and a molecular weight of 747.05 g/mol. Its IUPAC name is 1,2,3,3,8,8,9,11,12,13,13,18,18,20-tetradecamethyl-6,16,22,26,29,34,37,39-octazanonacyclo[9.9.4.42,9.412,20.24,7.214,17.221,24.227,30.233,36]dotetraconta-4,6,14,16,21,23,25,27,29,31,33(40),34,36(39),37,41-pentadecaene.

Molecular Properties

Compound Name1,2,3,3,8,8,9,11,12,13,13,18,18,20-tetradecamethyl-6,16,22,26,29,34,37,39-octazanonacyclo[9.9.4.42,9.412,20.24,7.214,17.221,24.227,30.233,36]dotetraconta-4,6,14,16,21,23,25,27,29,31,33(40),34,36(39),37,41-pentadecaene
PubChem CID129132397
Molecular FormulaC48H58N8
Molecular Weight747.05 g/mol
Exact Mass746.48
IUPAC Name1,2,3,3,8,8,9,11,12,13,13,18,18,20-tetradecamethyl-6,16,22,26,29,34,37,39-octazanonacyclo[9.9.4.42,9.412,20.24,7.214,17.221,24.227,30.233,36]dotetraconta-4,6,14,16,21,23,25,27,29,31,33(40),34,36(39),37,41-pentadecaene
SMILESCC1(C)CC2(C)c3ccc(nc3)C(C)(C(C)(C)c3ccc1nc3)C1(C)CC3(C)c4cnc(cn4)C(C)(C(C)(C)c4cnc(nc4)C3(C)C)C2(C)c2ncc1cn2
InChIInChI=1S/C48H58N8/c1-39(2)27-43(9)30-16-18-34(50-20-30)46(12,40(3,4)29-15-17-33(39)49-19-29)44(10)28-45(11)35-25-52-36(26-51-35)47(13,48(43,14)38-55-23-32(44)24-56-38)41(5,6)31-21-53-37(54-22-31)42(45,7)8/h15-26H,27-28H2,1-14H3
InChIKeySZVKDXUIGRWMCJ-UHFFFAOYSA-N
XLogP9.14
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.05
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,2,3,3,8,8,9,11,12,13,13,18,18,20-tetradecamethyl-6,16,22,26,29,34,37,39-octazanonacyclo[9.9.4.42,9.412,20.24,7.214,17.221,24.227,30.233,36]dotetraconta-4,6,14,16,21,23,25,27,29,31,33(40),34,36(39),37,41-pentadecaene with MolForge

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Related Compounds

Tt-301
CID 54576073
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
3-Phenyl-4-(Pyridin-4-Yl)-6-[4-(Pyrimidin-2-Yl)piperazin-1-Yl]pyridazine
CID 24743826
7-[6-(Dimethylamino)pyridin-3-Yl]-~{n}-[[(3~{s})-Piperidin-3-Yl]methyl]pyrido[3,4-B]pyrazin-5-Amine
CID 66555698
5-{4-[3-(2-Methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
CID 130301107
8-(4,4-dimethylcyclohexyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299870
CXCR4 antagonist 6
CID 138501464
6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-phenyl-4-piperidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 145975282
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-4-yl)pyrimidin-4-amine
CID 4193543
4,6-Dimethyl-N'-(3-Pyridin-2-Ylisoquinolin-1-Yl)pyrimidine-2-Carboximidamide
CID 44363627
4-[7-[1-(3,3-Dimethylbutyl)piperidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
CID 24887644
N-(3-imidazol-1-ylpropyl)-6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-amine
CID 3467242

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3,8,8,9,11,12,13,13,18,18,20-tetradecamethyl-6,16,22,26,29,34,37,39-octazanonacyclo[9.9.4.42,9.412,20.24,7.214,17.221,24.227,30.233,36]dotetraconta-4,6,14,16,21,23,25,27,29,31,33(40),34,36(39),37,41-pentadecaene?
The IUPAC name of 1,2,3,3,8,8,9,11,12,13,13,18,18,20-tetradecamethyl-6,16,22,26,29,34,37,39-octazanonacyclo[9.9.4.42,9.412,20.24,7.214,17.221,24.227,30.233,36]dotetraconta-4,6,14,16,21,23,25,27,29,31,33(40),34,36(39),37,41-pentadecaene (CID 129132397) is 1,2,3,3,8,8,9,11,12,13,13,18,18,20-tetradecamethyl-6,16,22,26,29,34,37,39-octazanonacyclo[9.9.4.42,9.412,20.24,7.214,17.221,24.227,30.233,36]dotetraconta-4,6,14,16,21,23,25,27,29,31,33(40),34,36(39),37,41-pentadecaene.
What is the SMILES notation for 1,2,3,3,8,8,9,11,12,13,13,18,18,20-tetradecamethyl-6,16,22,26,29,34,37,39-octazanonacyclo[9.9.4.42,9.412,20.24,7.214,17.221,24.227,30.233,36]dotetraconta-4,6,14,16,21,23,25,27,29,31,33(40),34,36(39),37,41-pentadecaene?
The canonical SMILES for 1,2,3,3,8,8,9,11,12,13,13,18,18,20-tetradecamethyl-6,16,22,26,29,34,37,39-octazanonacyclo[9.9.4.42,9.412,20.24,7.214,17.221,24.227,30.233,36]dotetraconta-4,6,14,16,21,23,25,27,29,31,33(40),34,36(39),37,41-pentadecaene is CC1(C)CC2(C)c3ccc(nc3)C(C)(C(C)(C)c3ccc1nc3)C1(C)CC3(C)c4cnc(cn4)C(C)(C(C)(C)c4cnc(nc4)C3(C)C)C2(C)c2ncc1cn2.
What is the InChIKey of 1,2,3,3,8,8,9,11,12,13,13,18,18,20-tetradecamethyl-6,16,22,26,29,34,37,39-octazanonacyclo[9.9.4.42,9.412,20.24,7.214,17.221,24.227,30.233,36]dotetraconta-4,6,14,16,21,23,25,27,29,31,33(40),34,36(39),37,41-pentadecaene?
The InChIKey is SZVKDXUIGRWMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N8/c1-39(2)27-43(9)30-16-18-34(50-20-30)46(12,40(3,4)29-15-17-33(39)49-19-29)44(10)28-45(11)35-25-52-36(26-51-35)47(13,48(43,14)38-55-23-32(44)24-56-38)41(5,6)31-21-53-37(54-22-31)42(45,7)8/h15-26H,27-28H2,1-14H3.
What are the key properties of 1,2,3,3,8,8,9,11,12,13,13,18,18,20-tetradecamethyl-6,16,22,26,29,34,37,39-octazanonacyclo[9.9.4.42,9.412,20.24,7.214,17.221,24.227,30.233,36]dotetraconta-4,6,14,16,21,23,25,27,29,31,33(40),34,36(39),37,41-pentadecaene?
1,2,3,3,8,8,9,11,12,13,13,18,18,20-tetradecamethyl-6,16,22,26,29,34,37,39-octazanonacyclo[9.9.4.42,9.412,20.24,7.214,17.221,24.227,30.233,36]dotetraconta-4,6,14,16,21,23,25,27,29,31,33(40),34,36(39),37,41-pentadecaene has a molecular weight of 747.05 g/mol, XLogP of 9.14, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3,8,8,9,11,12,13,13,18,18,20-tetradecamethyl-6,16,22,26,29,34,37,39-octazanonacyclo[9.9.4.42,9.412,20.24,7.214,17.221,24.227,30.233,36]dotetraconta-4,6,14,16,21,23,25,27,29,31,33(40),34,36(39),37,41-pentadecaene is sourced from PubChem (CID 129132397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).