21,28-bis(3,5-dimethylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene

C46H34 — CID 123776168

IUPAC21,28-bis(3,5-dimethylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene
SMILESCc1cc(C)cc(-c2c3ccccc3c(-c3cc(C)cc(C)c3)c3cc4c(cc23)c2ccccc2c2ccc3ccccc3c24)c1
InChIInChI=1S/C46H34/c1-27-19-28(2)22-32(21-27)44-37-15-9-10-16-38(37)45(33-23-29(3)20-30(4)24-33)43-26-41-40(25-42(43)44)36-14-8-7-13-35(36)39-18-17-31-11-5-6-12-34(31)46(39)41/h5-26H,1-4H3
InChIKeyUYZAKRJABFQACO-UHFFFAOYSA-N
MW586.78 g/mol
LogP13.17
Rot. Bonds2

About 21,28-bis(3,5-dimethylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene

21,28-bis(3,5-dimethylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene (PubChem CID 123776168) has the molecular formula C46H34 and a molecular weight of 586.78 g/mol. Its IUPAC name is 21,28-bis(3,5-dimethylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene.

Molecular Properties

Compound Name21,28-bis(3,5-dimethylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene
PubChem CID123776168
Molecular FormulaC46H34
Molecular Weight586.78 g/mol
Exact Mass586.27
IUPAC Name21,28-bis(3,5-dimethylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene
SMILESCc1cc(C)cc(-c2c3ccccc3c(-c3cc(C)cc(C)c3)c3cc4c(cc23)c2ccccc2c2ccc3ccccc3c24)c1
InChIInChI=1S/C46H34/c1-27-19-28(2)22-32(21-27)44-37-15-9-10-16-38(37)45(33-23-29(3)20-30(4)24-33)43-26-41-40(25-42(43)44)36-14-8-7-13-35(36)39-18-17-31-11-5-6-12-34(31)46(39)41/h5-26H,1-4H3
InChIKeyUYZAKRJABFQACO-UHFFFAOYSA-N
XLogP13.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 513.17
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 21,28-bis(3,5-dimethylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene with MolForge

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Related Compounds

21,28-bis(3,5-diphenylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene
CID 123705778
21,28-dinaphthalen-1-ylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene
CID 123857565
3-(3,5-dimethylphenyl)-6-[10-(21-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1(18),2(11),3,5,7,9,12,14,16,19,22(27),23,25,28-tetradecaen-24-yl)anthracen-9-yl]-9-phenylcarbazole
CID 155008204
5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene
CID 11057003
16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene
CID 167413015
5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 134958577
16-(12-phenylbenzo[a]anthracen-7-yl)hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene
CID 167411794
9-(3,5-dimethylphenyl)-10-phenylanthracene
CID 170561654
2,7-bis(3,5-dimethylphenyl)triphenylene
CID 58219988
5,20-bis(3,5-dimethylphenyl)undecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7,9,11,13,15,17,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene
CID 123883771
9-[3-methyl-5-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-10-(4-methylphenyl)anthracene
CID 58722434
2-(2,10-dinaphthalen-2-ylanthracen-9-yl)triphenylene
CID 58322673

Frequently Asked Questions

What is the IUPAC name of 21,28-bis(3,5-dimethylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene?
The IUPAC name of 21,28-bis(3,5-dimethylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene (CID 123776168) is 21,28-bis(3,5-dimethylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene.
What is the SMILES notation for 21,28-bis(3,5-dimethylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene?
The canonical SMILES for 21,28-bis(3,5-dimethylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene is Cc1cc(C)cc(-c2c3ccccc3c(-c3cc(C)cc(C)c3)c3cc4c(cc23)c2ccccc2c2ccc3ccccc3c24)c1.
What is the InChIKey of 21,28-bis(3,5-dimethylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene?
The InChIKey is UYZAKRJABFQACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34/c1-27-19-28(2)22-32(21-27)44-37-15-9-10-16-38(37)45(33-23-29(3)20-30(4)24-33)43-26-41-40(25-42(43)44)36-14-8-7-13-35(36)39-18-17-31-11-5-6-12-34(31)46(39)41/h5-26H,1-4H3.
What are the key properties of 21,28-bis(3,5-dimethylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene?
21,28-bis(3,5-dimethylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene has a molecular weight of 586.78 g/mol, XLogP of 13.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 21,28-bis(3,5-dimethylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene is sourced from PubChem (CID 123776168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).