12,26-dimethyl-2,12,16,26-tetraphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6,8,10,14,16,18,20,22,24,27-tridecaene

C54H38 — CID 58142476

IUPAC12,26-dimethyl-2,12,16,26-tetraphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6,8,10,14,16,18,20,22,24,27-tridecaene
SMILESCC1(c2ccccc2)c2ccccc2-c2cc3c(-c4ccccc4)c4cc5c(cc4c(-c4ccccc4)c3cc21)-c1ccccc1C5(C)c1ccccc1
InChIInChI=1S/C54H38/c1-53(37-23-11-5-12-24-37)47-29-17-15-27-39(47)41-31-43-45(33-49(41)53)51(35-19-7-3-8-20-35)44-32-42-40-28-16-18-30-48(40)54(2,38-25-13-6-14-26-38)50(42)34-46(44)52(43)36-21-9-4-10-22-36/h3-34H,1-2H3
InChIKeyMDUONVKSANHPNF-UHFFFAOYSA-N
MW686.90 g/mol
LogP14.00
Rot. Bonds4

About 12,26-dimethyl-2,12,16,26-tetraphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6,8,10,14,16,18,20,22,24,27-tridecaene

12,26-dimethyl-2,12,16,26-tetraphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6,8,10,14,16,18,20,22,24,27-tridecaene (PubChem CID 58142476) has the molecular formula C54H38 and a molecular weight of 686.90 g/mol. Its IUPAC name is 12,26-dimethyl-2,12,16,26-tetraphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6,8,10,14,16,18,20,22,24,27-tridecaene.

Molecular Properties

Compound Name12,26-dimethyl-2,12,16,26-tetraphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6,8,10,14,16,18,20,22,24,27-tridecaene
PubChem CID58142476
Molecular FormulaC54H38
Molecular Weight686.90 g/mol
Exact Mass686.30
IUPAC Name12,26-dimethyl-2,12,16,26-tetraphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6,8,10,14,16,18,20,22,24,27-tridecaene
SMILESCC1(c2ccccc2)c2ccccc2-c2cc3c(-c4ccccc4)c4cc5c(cc4c(-c4ccccc4)c3cc21)-c1ccccc1C5(C)c1ccccc1
InChIInChI=1S/C54H38/c1-53(37-23-11-5-12-24-37)47-29-17-15-27-39(47)41-31-43-45(33-49(41)53)51(35-19-7-3-8-20-35)44-32-42-40-28-16-18-30-48(40)54(2,38-25-13-6-14-26-38)50(42)34-46(44)52(43)36-21-9-4-10-22-36/h3-34H,1-2H3
InChIKeyMDUONVKSANHPNF-UHFFFAOYSA-N
XLogP14.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.90
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 12,26-dimethyl-2,12,16,26-tetraphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6,8,10,14,16,18,20,22,24,27-tridecaene with MolForge

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Related Compounds

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N-(3,5-diphenylphenyl)-N-(9-methyl-9-phenylfluoren-3-yl)-9,10-diphenylphenanthren-2-amine
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CID 58142464
CID 58142464
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Frequently Asked Questions

What is the IUPAC name of 12,26-dimethyl-2,12,16,26-tetraphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6,8,10,14,16,18,20,22,24,27-tridecaene?
The IUPAC name of 12,26-dimethyl-2,12,16,26-tetraphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6,8,10,14,16,18,20,22,24,27-tridecaene (CID 58142476) is 12,26-dimethyl-2,12,16,26-tetraphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6,8,10,14,16,18,20,22,24,27-tridecaene.
What is the SMILES notation for 12,26-dimethyl-2,12,16,26-tetraphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6,8,10,14,16,18,20,22,24,27-tridecaene?
The canonical SMILES for 12,26-dimethyl-2,12,16,26-tetraphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6,8,10,14,16,18,20,22,24,27-tridecaene is CC1(c2ccccc2)c2ccccc2-c2cc3c(-c4ccccc4)c4cc5c(cc4c(-c4ccccc4)c3cc21)-c1ccccc1C5(C)c1ccccc1.
What is the InChIKey of 12,26-dimethyl-2,12,16,26-tetraphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6,8,10,14,16,18,20,22,24,27-tridecaene?
The InChIKey is MDUONVKSANHPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38/c1-53(37-23-11-5-12-24-37)47-29-17-15-27-39(47)41-31-43-45(33-49(41)53)51(35-19-7-3-8-20-35)44-32-42-40-28-16-18-30-48(40)54(2,38-25-13-6-14-26-38)50(42)34-46(44)52(43)36-21-9-4-10-22-36/h3-34H,1-2H3.
What are the key properties of 12,26-dimethyl-2,12,16,26-tetraphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6,8,10,14,16,18,20,22,24,27-tridecaene?
12,26-dimethyl-2,12,16,26-tetraphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6,8,10,14,16,18,20,22,24,27-tridecaene has a molecular weight of 686.90 g/mol, XLogP of 14.00, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12,26-dimethyl-2,12,16,26-tetraphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6,8,10,14,16,18,20,22,24,27-tridecaene is sourced from PubChem (CID 58142476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).