7,12,21,27-tetraphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2,4(30),5(10),6,8,11,13,15,17,19(24),20,22,25(29),26-pentadecaene

C54H32 — CID 58569961

IUPAC7,12,21,27-tetraphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2,4(30),5(10),6,8,11,13,15,17,19(24),20,22,25(29),26-pentadecaene
SMILESc1ccc(-c2ccc3c(c2)c2cc4c(cc5c6cc(-c7ccccc7)ccc6c6c(-c7ccccc7)ccc4c56)c4cc(-c5ccccc5)cc3c24)cc1
InChIInChI=1S/C54H32/c1-5-13-33(14-6-1)37-21-23-41-44(27-37)50-31-46-43-26-25-40(36-19-11-4-12-20-36)53-42-24-22-38(34-15-7-2-8-16-34)28-45(42)51(54(43)53)32-47(46)49-30-39(29-48(41)52(49)50)35-17-9-3-10-18-35/h1-32H
InChIKeyNYJDTKSYVGAEQF-UHFFFAOYSA-N
MW680.85 g/mol
LogP15.30
Rot. Bonds4

About 7,12,21,27-tetraphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2,4(30),5(10),6,8,11,13,15,17,19(24),20,22,25(29),26-pentadecaene

7,12,21,27-tetraphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2,4(30),5(10),6,8,11,13,15,17,19(24),20,22,25(29),26-pentadecaene (PubChem CID 58569961) has the molecular formula C54H32 and a molecular weight of 680.85 g/mol. Its IUPAC name is 7,12,21,27-tetraphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2,4(30),5(10),6,8,11,13,15,17,19(24),20,22,25(29),26-pentadecaene.

Molecular Properties

Compound Name7,12,21,27-tetraphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2,4(30),5(10),6,8,11,13,15,17,19(24),20,22,25(29),26-pentadecaene
PubChem CID58569961
Molecular FormulaC54H32
Molecular Weight680.85 g/mol
Exact Mass680.25
IUPAC Name7,12,21,27-tetraphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2,4(30),5(10),6,8,11,13,15,17,19(24),20,22,25(29),26-pentadecaene
SMILESc1ccc(-c2ccc3c(c2)c2cc4c(cc5c6cc(-c7ccccc7)ccc6c6c(-c7ccccc7)ccc4c56)c4cc(-c5ccccc5)cc3c24)cc1
InChIInChI=1S/C54H32/c1-5-13-33(14-6-1)37-21-23-41-44(27-37)50-31-46-43-26-25-40(36-19-11-4-12-20-36)53-42-24-22-38(34-15-7-2-8-16-34)28-45(42)51(54(43)53)32-47(46)49-30-39(29-48(41)52(49)50)35-17-9-3-10-18-35/h1-32H
InChIKeyNYJDTKSYVGAEQF-UHFFFAOYSA-N
XLogP15.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 515.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7,12,21,27-tetraphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2,4(30),5(10),6,8,11,13,15,17,19(24),20,22,25(29),26-pentadecaene with MolForge

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Related Compounds

10-naphthalen-2-yl-21-(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 59629422
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355
3-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)pyridine;3-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)pyridine;3-(26-pyridin-3-yl-12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25,27-pentadecaenyl)pyridine
CID 158452838
6,13,16-triphenylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19,21,23-tridecaene
CID 123300360
2-[3-[3-(3-phenylphenyl)phenyl]-5-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 167425257
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
28-phenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2(20),3,5,7,9(34),10,12,14,16,18,21,23,25,27,29,31-heptadecaene
CID 123834956
18-phenyl-5-(4-phenylnaphthalen-1-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 118933539
1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene
CID 59391253
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
7,10-dibromo-1,4-diphenyltriphenylene
CID 142691015
10-naphthalen-2-yl-21-(3-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 59629405

Frequently Asked Questions

What is the IUPAC name of 7,12,21,27-tetraphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2,4(30),5(10),6,8,11,13,15,17,19(24),20,22,25(29),26-pentadecaene?
The IUPAC name of 7,12,21,27-tetraphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2,4(30),5(10),6,8,11,13,15,17,19(24),20,22,25(29),26-pentadecaene (CID 58569961) is 7,12,21,27-tetraphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2,4(30),5(10),6,8,11,13,15,17,19(24),20,22,25(29),26-pentadecaene.
What is the SMILES notation for 7,12,21,27-tetraphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2,4(30),5(10),6,8,11,13,15,17,19(24),20,22,25(29),26-pentadecaene?
The canonical SMILES for 7,12,21,27-tetraphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2,4(30),5(10),6,8,11,13,15,17,19(24),20,22,25(29),26-pentadecaene is c1ccc(-c2ccc3c(c2)c2cc4c(cc5c6cc(-c7ccccc7)ccc6c6c(-c7ccccc7)ccc4c56)c4cc(-c5ccccc5)cc3c24)cc1.
What is the InChIKey of 7,12,21,27-tetraphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2,4(30),5(10),6,8,11,13,15,17,19(24),20,22,25(29),26-pentadecaene?
The InChIKey is NYJDTKSYVGAEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32/c1-5-13-33(14-6-1)37-21-23-41-44(27-37)50-31-46-43-26-25-40(36-19-11-4-12-20-36)53-42-24-22-38(34-15-7-2-8-16-34)28-45(42)51(54(43)53)32-47(46)49-30-39(29-48(41)52(49)50)35-17-9-3-10-18-35/h1-32H.
What are the key properties of 7,12,21,27-tetraphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2,4(30),5(10),6,8,11,13,15,17,19(24),20,22,25(29),26-pentadecaene?
7,12,21,27-tetraphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2,4(30),5(10),6,8,11,13,15,17,19(24),20,22,25(29),26-pentadecaene has a molecular weight of 680.85 g/mol, XLogP of 15.30, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12,21,27-tetraphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2,4(30),5(10),6,8,11,13,15,17,19(24),20,22,25(29),26-pentadecaene is sourced from PubChem (CID 58569961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).