23-[(1Z)-buta-1,3-dienyl]-24-methyl-4,4-diphenyl-25-oxaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,26.028,30]triaconta-1,3(11),5,7,9,12,14,16(29),17(30),18,20,22(26),23,27-tetradecaene

C46H30O — CID 134171643

IUPAC23-[(1Z)-buta-1,3-dienyl]-24-methyl-4,4-diphenyl-25-oxaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,26.028,30]triaconta-1,3(11),5,7,9,12,14,16(29),17(30),18,20,22(26),23,27-tetradecaene
SMILESC=C/C=C\c1c(C)oc2cc3c4cc5c(c6cccc(c7cccc(c12)c73)c64)-c1ccccc1C5(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H30O/c1-3-4-19-31-28(2)47-41-27-38-37-26-40-44(35-23-13-21-32(42(35)37)33-22-14-24-36(43(33)38)45(31)41)34-20-11-12-25-39(34)46(40,29-15-7-5-8-16-29)30-17-9-6-10-18-30/h3-27H,1H2,2H3/b19-4-
InChIKeyZRGYCEHJRPNSFN-PVOVUMCXSA-N
MW598.75 g/mol
LogP12.35
Rot. Bonds4

About 23-[(1Z)-buta-1,3-dienyl]-24-methyl-4,4-diphenyl-25-oxaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,26.028,30]triaconta-1,3(11),5,7,9,12,14,16(29),17(30),18,20,22(26),23,27-tetradecaene

23-[(1Z)-buta-1,3-dienyl]-24-methyl-4,4-diphenyl-25-oxaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,26.028,30]triaconta-1,3(11),5,7,9,12,14,16(29),17(30),18,20,22(26),23,27-tetradecaene (PubChem CID 134171643) has the molecular formula C46H30O and a molecular weight of 598.75 g/mol. Its IUPAC name is 23-[(1Z)-buta-1,3-dienyl]-24-methyl-4,4-diphenyl-25-oxaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,26.028,30]triaconta-1,3(11),5,7,9,12,14,16(29),17(30),18,20,22(26),23,27-tetradecaene.

Molecular Properties

Compound Name23-[(1Z)-buta-1,3-dienyl]-24-methyl-4,4-diphenyl-25-oxaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,26.028,30]triaconta-1,3(11),5,7,9,12,14,16(29),17(30),18,20,22(26),23,27-tetradecaene
PubChem CID134171643
Molecular FormulaC46H30O
Molecular Weight598.75 g/mol
Exact Mass598.23
IUPAC Name23-[(1Z)-buta-1,3-dienyl]-24-methyl-4,4-diphenyl-25-oxaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,26.028,30]triaconta-1,3(11),5,7,9,12,14,16(29),17(30),18,20,22(26),23,27-tetradecaene
SMILESC=C/C=C\c1c(C)oc2cc3c4cc5c(c6cccc(c7cccc(c12)c73)c64)-c1ccccc1C5(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H30O/c1-3-4-19-31-28(2)47-41-27-38-37-26-40-44(35-23-13-21-32(42(35)37)33-22-14-24-36(43(33)38)45(31)41)34-20-11-12-25-39(34)46(40,29-15-7-5-8-16-29)30-17-9-6-10-18-30/h3-27H,1H2,2H3/b19-4-
InChIKeyZRGYCEHJRPNSFN-PVOVUMCXSA-N
XLogP12.35
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 23-[(1Z)-buta-1,3-dienyl]-24-methyl-4,4-diphenyl-25-oxaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,26.028,30]triaconta-1,3(11),5,7,9,12,14,16(29),17(30),18,20,22(26),23,27-tetradecaene with MolForge

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Related Compounds

15-[(1Z)-buta-1,3-dienyl]-16-methyl-9,9,14,17-tetraphenyl-N,N-bis(4-phenylphenyl)hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-amine
CID 154939128
CID 156687680
CID 156687680
3-[(1Z)-buta-1,3-dienyl]-2-methyl-N-(4-phenylphenyl)-N-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1-benzofuran-5-amine
CID 130464722
2-[(1Z)-buta-1,3-dienyl]-3-methyl-1,1-diphenylindene;ethane
CID 144939111
5-N'-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzofuran-6-yl]-20-N'-dibenzofuran-3-yl-5-N',20-N'-diphenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-5',20'-diamine
CID 137493817
2-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-4-[7-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazine
CID 167077104
1-N-dibenzofuran-1-yl-2-N-(9,9-diphenylfluoren-4-yl)-1-N-phenyl-2-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,2-diamine
CID 155096765
spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]
CID 58390351
5-N,5-N,18-N,18-N,8,8,21,21-octakis-phenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
CID 59182752
1-N,3-N-di(dibenzofuran-1-yl)-1-N-(9,9-diphenylfluoren-3-yl)-3-N-(9,9-diphenylfluoren-4-yl)benzene-1,3-diamine
CID 155312684
N-(9,9-diphenylfluoren-4-yl)-N,5-diphenylnaphtho[2,1-b][1]benzofuran-10-amine
CID 176808426
4-methyl-9,9-diphenylfluorene
CID 123595050

Frequently Asked Questions

What is the IUPAC name of 23-[(1Z)-buta-1,3-dienyl]-24-methyl-4,4-diphenyl-25-oxaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,26.028,30]triaconta-1,3(11),5,7,9,12,14,16(29),17(30),18,20,22(26),23,27-tetradecaene?
The IUPAC name of 23-[(1Z)-buta-1,3-dienyl]-24-methyl-4,4-diphenyl-25-oxaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,26.028,30]triaconta-1,3(11),5,7,9,12,14,16(29),17(30),18,20,22(26),23,27-tetradecaene (CID 134171643) is 23-[(1Z)-buta-1,3-dienyl]-24-methyl-4,4-diphenyl-25-oxaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,26.028,30]triaconta-1,3(11),5,7,9,12,14,16(29),17(30),18,20,22(26),23,27-tetradecaene.
What is the SMILES notation for 23-[(1Z)-buta-1,3-dienyl]-24-methyl-4,4-diphenyl-25-oxaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,26.028,30]triaconta-1,3(11),5,7,9,12,14,16(29),17(30),18,20,22(26),23,27-tetradecaene?
The canonical SMILES for 23-[(1Z)-buta-1,3-dienyl]-24-methyl-4,4-diphenyl-25-oxaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,26.028,30]triaconta-1,3(11),5,7,9,12,14,16(29),17(30),18,20,22(26),23,27-tetradecaene is C=C/C=C\c1c(C)oc2cc3c4cc5c(c6cccc(c7cccc(c12)c73)c64)-c1ccccc1C5(c1ccccc1)c1ccccc1.
What is the InChIKey of 23-[(1Z)-buta-1,3-dienyl]-24-methyl-4,4-diphenyl-25-oxaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,26.028,30]triaconta-1,3(11),5,7,9,12,14,16(29),17(30),18,20,22(26),23,27-tetradecaene?
The InChIKey is ZRGYCEHJRPNSFN-PVOVUMCXSA-N. The full InChI is InChI=1S/C46H30O/c1-3-4-19-31-28(2)47-41-27-38-37-26-40-44(35-23-13-21-32(42(35)37)33-22-14-24-36(43(33)38)45(31)41)34-20-11-12-25-39(34)46(40,29-15-7-5-8-16-29)30-17-9-6-10-18-30/h3-27H,1H2,2H3/b19-4-.
What are the key properties of 23-[(1Z)-buta-1,3-dienyl]-24-methyl-4,4-diphenyl-25-oxaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,26.028,30]triaconta-1,3(11),5,7,9,12,14,16(29),17(30),18,20,22(26),23,27-tetradecaene?
23-[(1Z)-buta-1,3-dienyl]-24-methyl-4,4-diphenyl-25-oxaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,26.028,30]triaconta-1,3(11),5,7,9,12,14,16(29),17(30),18,20,22(26),23,27-tetradecaene has a molecular weight of 598.75 g/mol, XLogP of 12.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[(1Z)-buta-1,3-dienyl]-24-methyl-4,4-diphenyl-25-oxaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,26.028,30]triaconta-1,3(11),5,7,9,12,14,16(29),17(30),18,20,22(26),23,27-tetradecaene is sourced from PubChem (CID 134171643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).