14-benzyl-5-methyl-12,13,16,21,23-pentakis-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22,24,26(29)-pentadecaene

C68H44 — CID 59342646

IUPAC14-benzyl-5-methyl-12,13,16,21,23-pentakis-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22,24,26(29)-pentadecaene
SMILESCc1ccc2c3c4c(c(-c5ccccc5)c5c(Cc6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c(c6cccc1c62)c53)-c1ccc(-c2ccccc2)c2c(-c3ccccc3)ccc-4c12
InChIInChI=1S/C68H44/c1-42-35-36-53-60-49(42)33-20-34-52(60)64-58(47-29-16-6-17-30-47)57(46-27-14-5-15-28-46)56(41-43-21-8-2-9-22-43)67-59(48-31-18-7-19-32-48)63-54-39-37-50(44-23-10-3-11-24-44)61-51(45-25-12-4-13-26-45)38-40-55(62(54)61)65(63)66(53)68(64)67/h2-40H,41H2,1H3
InChIKeyFPZYBUDKFHDLRQ-UHFFFAOYSA-N
MW861.10 g/mol
LogP18.77
Rot. Bonds7

About 14-benzyl-5-methyl-12,13,16,21,23-pentakis-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22,24,26(29)-pentadecaene

14-benzyl-5-methyl-12,13,16,21,23-pentakis-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22,24,26(29)-pentadecaene (PubChem CID 59342646) has the molecular formula C68H44 and a molecular weight of 861.10 g/mol. Its IUPAC name is 14-benzyl-5-methyl-12,13,16,21,23-pentakis-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22,24,26(29)-pentadecaene.

Molecular Properties

Compound Name14-benzyl-5-methyl-12,13,16,21,23-pentakis-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22,24,26(29)-pentadecaene
PubChem CID59342646
Molecular FormulaC68H44
Molecular Weight861.10 g/mol
Exact Mass860.34
IUPAC Name14-benzyl-5-methyl-12,13,16,21,23-pentakis-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22,24,26(29)-pentadecaene
SMILESCc1ccc2c3c4c(c(-c5ccccc5)c5c(Cc6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c(c6cccc1c62)c53)-c1ccc(-c2ccccc2)c2c(-c3ccccc3)ccc-4c12
InChIInChI=1S/C68H44/c1-42-35-36-53-60-49(42)33-20-34-52(60)64-58(47-29-16-6-17-30-47)57(46-27-14-5-15-28-46)56(41-43-21-8-2-9-22-43)67-59(48-31-18-7-19-32-48)63-54-39-37-50(44-23-10-3-11-24-44)61-51(45-25-12-4-13-26-45)38-40-55(62(54)61)65(63)66(53)68(64)67/h2-40H,41H2,1H3
InChIKeyFPZYBUDKFHDLRQ-UHFFFAOYSA-N
XLogP18.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.10
LogP ≤ 518.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 14-benzyl-5-methyl-12,13,16,21,23-pentakis-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22,24,26(29)-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

5-methyl-12,13,14,16,21,23-hexakis-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22,24,26(29)-pentadecaene
CID 59080769
8,13-dimethyl-3,18-diphenylundecacyclo[21.12.2.29,12.124,28.02,19.04,17.05,10.011,16.020,36.033,37.032,38]tetraconta-1(36),2,4(17),5(10),6,8,11(16),12,14,18,20,22,24,26,28(38),29,31,33(37),34,39-icosaene
CID 59090336
5-methyl-16-(2-phenylphenyl)octacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22(29),23,25-pentadecaene
CID 59642879
6-methyl-21-phenylnonacyclo[15.13.1.12,12.13,7.118,22.027,31.011,34.016,33.026,32]tetratriaconta-1,3(34),4,6,8,10,12(33),13,15,17(31),18,20,22,24,26(32),27,29-heptadecaene
CID 147672921
5,14,16,21-tetraphenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2,4,6,8,10(30),11(28),12,14,16,18(29),19,21,23,25-pentadecaene
CID 59642470
5-methyl-30,32-diphenyl-25-(2-phenylphenyl)undecacyclo[22.12.1.12,6.113,17.127,31.011,37.012,22.026,36.010,40.021,39.035,38]tetraconta-1(36),2(40),3,5,7,9,11,13,15,17(39),18,20,22,24(37),25,27,29,31,33,35(38)-icosaene;5-methyl-23,25-diphenylundecacyclo[22.12.1.12,6.113,17.127,31.011,37.012,22.026,36.010,40.021,39.035,38]tetraconta-1(37),2(40),3,5,7,9,11,13,15,17(39),18,20,22,24,26(36),27,29,31(38),32,34-icosaene;5-methyl-30-phenyl-25-(2-phenylphenyl)undecacyclo[22.12.1.12,6.113,17.127,31.011,37.012,22.026,36.010,40.021,39.035,38]tetraconta-1(36),2(40),3,5,7,9,11,13,15,17(39),18,20,22,24(37),25,27(38),28,30,32,34-icosaene;5-methyl-25-(2-phenylphenyl)undecacyclo[22.12.1.12,6.113,17.127,31.011,37.012,22.026,36.010,40.021,39.035,38]tetraconta-1(36),2(40),3,5,7,9,11,13,15,17(39),18,20,22,24(37),25,27,29,31(38),32,34-icosaene;5-methyl-23,25,30,32-tetraphenylundecacyclo[22.12.1.12,6.113,17.127,31.011,37.012,22.026,36.010,40.021,39.035,38]tetraconta-1(36),2(40),3,5,7,9,11,13,15,17(39),18,20,22,24(37),25,27,29,31,33,35(38)-icosaene;5-methyl-23,25,30-triphenylundecacyclo[22.12.1.12,6.113,17.127,31.011,37.012,22.026,36.010,40.021,39.035,38]tetraconta-1(36),2(40),3,5,7,9,11,13,15,17(39),18,20,22,24(37),25,27(38),28,30,32,34-icosaene
CID 159256172
3,5,8,10,17,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
CID 140722791
7,9,14,25,27-pentakis-phenyl-32-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4(40),5,7,9,11,13,15,17,19(39),20,22(38),23,25,27,29,31,33,35-icosaene
CID 59080775
6,9-bis(2,6-dimethylphenyl)-20,23-diphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1,3,5,7,9,11,13,15(30),16,18(29),19,21,23,25,27-pentadecaene
CID 123260082
2-benzyl-1,4-dimethyl-3-phenylnaphthalene
CID 102201254
3,5,8,10,17-pentakis-phenyl-24-(2-phenylphenyl)octacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4,6,8,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene
CID 140722698
22-methyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8-carbonitrile
CID 123593902

Frequently Asked Questions

What is the IUPAC name of 14-benzyl-5-methyl-12,13,16,21,23-pentakis-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22,24,26(29)-pentadecaene?
The IUPAC name of 14-benzyl-5-methyl-12,13,16,21,23-pentakis-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22,24,26(29)-pentadecaene (CID 59342646) is 14-benzyl-5-methyl-12,13,16,21,23-pentakis-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22,24,26(29)-pentadecaene.
What is the SMILES notation for 14-benzyl-5-methyl-12,13,16,21,23-pentakis-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22,24,26(29)-pentadecaene?
The canonical SMILES for 14-benzyl-5-methyl-12,13,16,21,23-pentakis-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22,24,26(29)-pentadecaene is Cc1ccc2c3c4c(c(-c5ccccc5)c5c(Cc6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c(c6cccc1c62)c53)-c1ccc(-c2ccccc2)c2c(-c3ccccc3)ccc-4c12.
What is the InChIKey of 14-benzyl-5-methyl-12,13,16,21,23-pentakis-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22,24,26(29)-pentadecaene?
The InChIKey is FPZYBUDKFHDLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H44/c1-42-35-36-53-60-49(42)33-20-34-52(60)64-58(47-29-16-6-17-30-47)57(46-27-14-5-15-28-46)56(41-43-21-8-2-9-22-43)67-59(48-31-18-7-19-32-48)63-54-39-37-50(44-23-10-3-11-24-44)61-51(45-25-12-4-13-26-45)38-40-55(62(54)61)65(63)66(53)68(64)67/h2-40H,41H2,1H3.
What are the key properties of 14-benzyl-5-methyl-12,13,16,21,23-pentakis-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22,24,26(29)-pentadecaene?
14-benzyl-5-methyl-12,13,16,21,23-pentakis-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22,24,26(29)-pentadecaene has a molecular weight of 861.10 g/mol, XLogP of 18.77, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 14-benzyl-5-methyl-12,13,16,21,23-pentakis-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22,24,26(29)-pentadecaene is sourced from PubChem (CID 59342646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).