3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene

C110H74 — CID 140722712

IUPAC3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene
SMILESCc1ccc(-c2c3c(c(-c4ccc(C)cc4)c4ccccc24)-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ccc(C)cc3)c3cc4c(-c5ccc(C)cc5)c5c(c(-c6ccc(C)cc6)c4cc3c2-c2ccc(C)cc2)-c2ccc3c4c(ccc-5c24)-c2c-3c(-c3ccc(C)cc3)c3ccccc3c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C110H74/c1-59-17-33-67(34-18-59)91-75-13-9-10-14-76(75)92(68-35-19-60(2)20-36-68)104-80-50-54-84-101-83(53-49-79(99(80)101)103(91)104)107-95(71-41-25-63(5)26-42-71)87-57-89-90(58-88(87)96(108(84)107)72-43-27-64(6)28-44-72)98(74-47-31-66(8)32-48-74)110-86-56-52-82-100-81(51-55-85(102(86)100)109(110)97(89)73-45-29-65(7)30-46-73)105-93(69-37-21-61(3)22-38-69)77-15-11-12-16-78(77)94(106(82)105)70-39-23-62(4)24-40-70/h9-58H,1-8H3
InChIKeySKYUBAVWKPRLSO-UHFFFAOYSA-N
MW1395.80 g/mol
LogP31.00
Rot. Bonds8

About 3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene

3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene (PubChem CID 140722712) has the molecular formula C110H74 and a molecular weight of 1395.80 g/mol. Its IUPAC name is 3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene.

Molecular Properties

Compound Name3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene
PubChem CID140722712
Molecular FormulaC110H74
Molecular Weight1395.80 g/mol
Exact Mass1394.58
IUPAC Name3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene
SMILESCc1ccc(-c2c3c(c(-c4ccc(C)cc4)c4ccccc24)-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ccc(C)cc3)c3cc4c(-c5ccc(C)cc5)c5c(c(-c6ccc(C)cc6)c4cc3c2-c2ccc(C)cc2)-c2ccc3c4c(ccc-5c24)-c2c-3c(-c3ccc(C)cc3)c3ccccc3c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C110H74/c1-59-17-33-67(34-18-59)91-75-13-9-10-14-76(75)92(68-35-19-60(2)20-36-68)104-80-50-54-84-101-83(53-49-79(99(80)101)103(91)104)107-95(71-41-25-63(5)26-42-71)87-57-89-90(58-88(87)96(108(84)107)72-43-27-64(6)28-44-72)98(74-47-31-66(8)32-48-74)110-86-56-52-82-100-81(51-55-85(102(86)100)109(110)97(89)73-45-29-65(7)30-46-73)105-93(69-37-21-61(3)22-38-69)77-15-11-12-16-78(77)94(106(82)105)70-39-23-62(4)24-40-70/h9-58H,1-8H3
InChIKeySKYUBAVWKPRLSO-UHFFFAOYSA-N
XLogP31.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001395.80
LogP ≤ 531.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene 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

2-methyl-9,10-bis(4-methylphenyl)phenanthrene
CID 102170161
3,6,10,17,20,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18(23),19,21,24,26(30),27-pentadecaene
CID 140722752
21-(4-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene
CID 59642610
9,10-bis(4-methylphenyl)anthracene;methane
CID 162058146
3,6,7,10,17,20,21,24-octakis-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 140722746
8,22-bis(9,10-dimethyl-7,12-diphenylbenzo[k]fluoranthen-3-yl)-3,15-bis(4-methylphenyl)heptacyclo[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
CID 163825678
30,37-diphenyl-17,34-bis(2-phenylphenyl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(45),2,4,6,8,10(50),11,13,15,17,19,21(46),22,24(47),25,27,29,31(36),32,34,37,39,41,43,48-pentacosaene
CID 154622183
7,12-bis(4-fluorophenyl)-3,9-dimethylbenzo[k]fluoranthene
CID 71142912
9-[3-methyl-5-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-10-(4-methylphenyl)anthracene
CID 58722434
9-(4-methylphenyl)-10-(4-phenylnaphthalen-1-yl)anthracene
CID 123303809
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
9-(4-methylphenyl)-10-phenylanthracene
CID 631292

Frequently Asked Questions

What is the IUPAC name of 3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene?
The IUPAC name of 3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene (CID 140722712) is 3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene.
What is the SMILES notation for 3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene?
The canonical SMILES for 3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene is Cc1ccc(-c2c3c(c(-c4ccc(C)cc4)c4ccccc24)-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ccc(C)cc3)c3cc4c(-c5ccc(C)cc5)c5c(c(-c6ccc(C)cc6)c4cc3c2-c2ccc(C)cc2)-c2ccc3c4c(ccc-5c24)-c2c-3c(-c3ccc(C)cc3)c3ccccc3c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene?
The InChIKey is SKYUBAVWKPRLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H74/c1-59-17-33-67(34-18-59)91-75-13-9-10-14-76(75)92(68-35-19-60(2)20-36-68)104-80-50-54-84-101-83(53-49-79(99(80)101)103(91)104)107-95(71-41-25-63(5)26-42-71)87-57-89-90(58-88(87)96(108(84)107)72-43-27-64(6)28-44-72)98(74-47-31-66(8)32-48-74)110-86-56-52-82-100-81(51-55-85(102(86)100)109(110)97(89)73-45-29-65(7)30-46-73)105-93(69-37-21-61(3)22-38-69)77-15-11-12-16-78(77)94(106(82)105)70-39-23-62(4)24-40-70/h9-58H,1-8H3.
What are the key properties of 3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene?
3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene has a molecular weight of 1395.80 g/mol, XLogP of 31.00, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene is sourced from PubChem (CID 140722712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).