7,9,21,28-tetraphenylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene

C54H34 — CID 123534242

IUPAC7,9,21,28-tetraphenylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc4c(cc23)c2ccccc2c2cc(-c3ccccc3)c3c(-c5ccccc5)cccc3c24)cc1
InChIInChI=1S/C54H34/c1-5-18-35(19-6-1)39-30-17-31-44-53(39)45(36-20-7-2-8-21-36)32-47-41-27-14-13-26-40(41)46-33-49-50(34-48(46)54(44)47)52(38-24-11-4-12-25-38)43-29-16-15-28-42(43)51(49)37-22-9-3-10-23-37/h1-34H
InChIKeyPTTHKYVKLKAECU-UHFFFAOYSA-N
MW682.87 g/mol
LogP15.27
Rot. Bonds4

About 7,9,21,28-tetraphenylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene

7,9,21,28-tetraphenylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene (PubChem CID 123534242) has the molecular formula C54H34 and a molecular weight of 682.87 g/mol. Its IUPAC name is 7,9,21,28-tetraphenylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene.

Molecular Properties

Compound Name7,9,21,28-tetraphenylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
PubChem CID123534242
Molecular FormulaC54H34
Molecular Weight682.87 g/mol
Exact Mass682.27
IUPAC Name7,9,21,28-tetraphenylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc4c(cc23)c2ccccc2c2cc(-c3ccccc3)c3c(-c5ccccc5)cccc3c24)cc1
InChIInChI=1S/C54H34/c1-5-18-35(19-6-1)39-30-17-31-44-53(39)45(36-20-7-2-8-21-36)32-47-41-27-14-13-26-40(41)46-33-49-50(34-48(46)54(44)47)52(38-24-11-4-12-25-38)43-29-16-15-28-42(43)51(49)37-22-9-3-10-23-37/h1-34H
InChIKeyPTTHKYVKLKAECU-UHFFFAOYSA-N
XLogP15.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 515.27
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 7,9,21,28-tetraphenylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene with MolForge

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Related Compounds

2-(4,5-diphenylnaphthalen-1-yl)-9-phenyl-10-(4-phenylphenyl)anthracene
CID 123360409
15-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5,7,9(30),10,12,15,17,19,21,23,25(29),26-pentadecaene
CID 58068210
4,11-bis(2,6-diphenylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2,4,6,8(34),9,11,13,15,17,19,21,23,25,27,29(33),30-heptadecaene
CID 123456482
21-[10-(3-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 59582971
1,3-diphenyl-2-(10-triphenylen-1-ylanthracen-9-yl)triphenylene
CID 171447302
21-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 156656861
3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene
CID 142318881
7,16,23-triphenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene
CID 123235344
9-phenyl-10-[3-[2-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]anthracene
CID 58711316
3-(7,10-diphenylfluoranthen-3-yl)-7,9,10,12-tetraphenylbenzo[k]fluoranthene
CID 58988912
3-[9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]-9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthene
CID 58988857
10,26-dinaphthalen-1-yl-3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(29),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25,27-pentadecaene
CID 123976899

Frequently Asked Questions

What is the IUPAC name of 7,9,21,28-tetraphenylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
The IUPAC name of 7,9,21,28-tetraphenylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene (CID 123534242) is 7,9,21,28-tetraphenylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene.
What is the SMILES notation for 7,9,21,28-tetraphenylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
The canonical SMILES for 7,9,21,28-tetraphenylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene is c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc4c(cc23)c2ccccc2c2cc(-c3ccccc3)c3c(-c5ccccc5)cccc3c24)cc1.
What is the InChIKey of 7,9,21,28-tetraphenylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
The InChIKey is PTTHKYVKLKAECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34/c1-5-18-35(19-6-1)39-30-17-31-44-53(39)45(36-20-7-2-8-21-36)32-47-41-27-14-13-26-40(41)46-33-49-50(34-48(46)54(44)47)52(38-24-11-4-12-25-38)43-29-16-15-28-42(43)51(49)37-22-9-3-10-23-37/h1-34H.
What are the key properties of 7,9,21,28-tetraphenylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
7,9,21,28-tetraphenylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene has a molecular weight of 682.87 g/mol, XLogP of 15.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9,21,28-tetraphenylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene is sourced from PubChem (CID 123534242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).