3,18-bis(3-methylphenyl)heptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene;3,18-didodecylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene;3,18-diphenylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene

C134H116 — CID 160682375

IUPAC3,18-bis(3-methylphenyl)heptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene;3,18-didodecylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene;3,18-diphenylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene
SMILESCCCCCCCCCCCCc1c2c(c(CCCCCCCCCCCC)c3c4ccccc4c4ccccc4c13)-c1cccc3cccc-2c13.Cc1cccc(-c2c3c(c(-c4cccc(C)c4)c4c5ccccc5c5ccccc5c24)-c2cccc4cccc-3c24)c1.c1ccc(-c2c3c(c(-c4ccccc4)c4c5ccccc5c5ccccc5c24)-c2cccc4cccc-3c24)cc1
InChIInChI=1S/C52H64.C42H28.C40H24/c1-3-5-7-9-11-13-15-17-19-21-35-46-49-42-33-25-23-31-40(42)41-32-24-26-34-43(41)50(49)47(36-22-20-18-16-14-12-10-8-6-4-2)52-45-38-28-30-39-29-27-37-44(48(39)45)51(46)52;1-25-11-7-15-28(23-25)37-39-32-19-5-3-17-30(32)31-18-4-6-20-33(31)40(39)38(29-16-8-12-26(2)24-29)42-35-22-10-14-27-13-9-21-34(36(27)35)41(37)42;1-3-13-26(14-4-1)35-37-30-21-9-7-19-28(30)29-20-8-10-22-31(29)38(37)36(27-15-5-2-6-16-27)40-33-24-12-18-25-17-11-23-32(34(25)33)39(35)40/h23-34,37-38H,3-22,35-36H2,1-2H3;3-24H,1-2H3;1-24H
InChIKeyROHUVGUOCJBOPN-UHFFFAOYSA-N
MW1726.40 g/mol
LogP40.05
Rot. Bonds26

About 3,18-bis(3-methylphenyl)heptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene;3,18-didodecylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene;3,18-diphenylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene

3,18-bis(3-methylphenyl)heptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene;3,18-didodecylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene;3,18-diphenylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene (PubChem CID 160682375) has the molecular formula C134H116 and a molecular weight of 1726.40 g/mol. Its IUPAC name is 3,18-bis(3-methylphenyl)heptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene;3,18-didodecylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene;3,18-diphenylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene.

Molecular Properties

Compound Name3,18-bis(3-methylphenyl)heptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene;3,18-didodecylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene;3,18-diphenylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene
PubChem CID160682375
Molecular FormulaC134H116
Molecular Weight1726.40 g/mol
Exact Mass1724.91
IUPAC Name3,18-bis(3-methylphenyl)heptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene;3,18-didodecylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene;3,18-diphenylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene
SMILESCCCCCCCCCCCCc1c2c(c(CCCCCCCCCCCC)c3c4ccccc4c4ccccc4c13)-c1cccc3cccc-2c13.Cc1cccc(-c2c3c(c(-c4cccc(C)c4)c4c5ccccc5c5ccccc5c24)-c2cccc4cccc-3c24)c1.c1ccc(-c2c3c(c(-c4ccccc4)c4c5ccccc5c5ccccc5c24)-c2cccc4cccc-3c24)cc1
InChIInChI=1S/C52H64.C42H28.C40H24/c1-3-5-7-9-11-13-15-17-19-21-35-46-49-42-33-25-23-31-40(42)41-32-24-26-34-43(41)50(49)47(36-22-20-18-16-14-12-10-8-6-4-2)52-45-38-28-30-39-29-27-37-44(48(39)45)51(46)52;1-25-11-7-15-28(23-25)37-39-32-19-5-3-17-30(32)31-18-4-6-20-33(31)40(39)38(29-16-8-12-26(2)24-29)42-35-22-10-14-27-13-9-21-34(36(27)35)41(37)42;1-3-13-26(14-4-1)35-37-30-21-9-7-19-28(30)29-20-8-10-22-31(29)38(37)36(27-15-5-2-6-16-27)40-33-24-12-18-25-17-11-23-32(34(25)33)39(35)40/h23-34,37-38H,3-22,35-36H2,1-2H3;3-24H,1-2H3;1-24H
InChIKeyROHUVGUOCJBOPN-UHFFFAOYSA-N
XLogP40.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001726.40
LogP ≤ 540.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,18-bis(3-methylphenyl)heptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene;3,18-didodecylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene;3,18-diphenylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,18-bis(3-methylphenyl)heptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene;3,18-didodecylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene;3,18-diphenylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene?
The IUPAC name of 3,18-bis(3-methylphenyl)heptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene;3,18-didodecylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene;3,18-diphenylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene (CID 160682375) is 3,18-bis(3-methylphenyl)heptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene;3,18-didodecylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene;3,18-diphenylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene.
What is the SMILES notation for 3,18-bis(3-methylphenyl)heptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene;3,18-didodecylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene;3,18-diphenylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene?
The canonical SMILES for 3,18-bis(3-methylphenyl)heptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene;3,18-didodecylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene;3,18-diphenylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene is CCCCCCCCCCCCc1c2c(c(CCCCCCCCCCCC)c3c4ccccc4c4ccccc4c13)-c1cccc3cccc-2c13.Cc1cccc(-c2c3c(c(-c4cccc(C)c4)c4c5ccccc5c5ccccc5c24)-c2cccc4cccc-3c24)c1.c1ccc(-c2c3c(c(-c4ccccc4)c4c5ccccc5c5ccccc5c24)-c2cccc4cccc-3c24)cc1.
What is the InChIKey of 3,18-bis(3-methylphenyl)heptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene;3,18-didodecylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene;3,18-diphenylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene?
The InChIKey is ROHUVGUOCJBOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64.C42H28.C40H24/c1-3-5-7-9-11-13-15-17-19-21-35-46-49-42-33-25-23-31-40(42)41-32-24-26-34-43(41)50(49)47(36-22-20-18-16-14-12-10-8-6-4-2)52-45-38-28-30-39-29-27-37-44(48(39)45)51(46)52;1-25-11-7-15-28(23-25)37-39-32-19-5-3-17-30(32)31-18-4-6-20-33(31)40(39)38(29-16-8-12-26(2)24-29)42-35-22-10-14-27-13-9-21-34(36(27)35)41(37)42;1-3-13-26(14-4-1)35-37-30-21-9-7-19-28(30)29-20-8-10-22-31(29)38(37)36(27-15-5-2-6-16-27)40-33-24-12-18-25-17-11-23-32(34(25)33)39(35)40/h23-34,37-38H,3-22,35-36H2,1-2H3;3-24H,1-2H3;1-24H.
What are the key properties of 3,18-bis(3-methylphenyl)heptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene;3,18-didodecylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene;3,18-diphenylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene?
3,18-bis(3-methylphenyl)heptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene;3,18-didodecylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene;3,18-diphenylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene has a molecular weight of 1726.40 g/mol, XLogP of 40.05, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,18-bis(3-methylphenyl)heptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene;3,18-didodecylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene;3,18-diphenylheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5,7,9,11,13,15,18,20,22,24(28),25-tetradecaene is sourced from PubChem (CID 160682375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).