3,14-di(tetracen-5-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene

C64H36 — CID 58479814

IUPAC3,14-di(tetracen-5-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
SMILESc1ccc2cc3c(-c4c5c(c(-c6c7ccccc7cc7cc8ccccc8cc67)c6cc7ccccc7cc46)-c4cc6ccccc6c6cccc-5c46)c4ccccc4cc3cc2c1
InChIInChI=1S/C64H36/c1-3-16-39-32-53-46(28-37(39)14-1)30-43-20-8-11-24-49(43)59(53)62-55-34-41-18-5-6-19-42(41)35-56(55)63(64-57-36-45-22-7-10-23-48(45)51-26-13-27-52(58(51)57)61(62)64)60-50-25-12-9-21-44(50)31-47-29-38-15-2-4-17-40(38)33-54(47)60/h1-36H
InChIKeyLTQPAGMKKSGBGJ-UHFFFAOYSA-N
MW804.99 g/mol
LogP18.20
Rot. Bonds2

About 3,14-di(tetracen-5-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene

3,14-di(tetracen-5-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene (PubChem CID 58479814) has the molecular formula C64H36 and a molecular weight of 804.99 g/mol. Its IUPAC name is 3,14-di(tetracen-5-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene.

Molecular Properties

Compound Name3,14-di(tetracen-5-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
PubChem CID58479814
Molecular FormulaC64H36
Molecular Weight804.99 g/mol
Exact Mass804.28
IUPAC Name3,14-di(tetracen-5-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
SMILESc1ccc2cc3c(-c4c5c(c(-c6c7ccccc7cc7cc8ccccc8cc67)c6cc7ccccc7cc46)-c4cc6ccccc6c6cccc-5c46)c4ccccc4cc3cc2c1
InChIInChI=1S/C64H36/c1-3-16-39-32-53-46(28-37(39)14-1)30-43-20-8-11-24-49(43)59(53)62-55-34-41-18-5-6-19-42(41)35-56(55)63(64-57-36-45-22-7-10-23-48(45)51-26-13-27-52(58(51)57)61(62)64)60-50-25-12-9-21-44(50)31-47-29-38-15-2-4-17-40(38)33-54(47)60/h1-36H
InChIKeyLTQPAGMKKSGBGJ-UHFFFAOYSA-N
XLogP18.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.99
LogP ≤ 518.20
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 3,14-di(tetracen-5-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene with MolForge

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Related Compounds

3,14-di(phenanthren-9-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479839
heptacyclo[14.11.1.02,7.08,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 631772
1-tetracen-5-yltetracene
CID 91610936
hexacyclo[14.7.1.02,7.08,24.09,14.017,22]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
CID 21480
3,14-dinaphthalen-2-yl-7,10-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479818
5,12-di(fluoranthen-3-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene;5,12-di(phenanthren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene;5,12-di(phenanthren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene;5,12-di(pyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene;5,12-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene;5,12-di(tetracen-5-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 159229178
3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479802
19-naphthalen-1-yl-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene
CID 58309805
19-iodo-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene
CID 163500447
heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene;tetracene
CID 173170734
19-phenanthren-9-yl-15,22-bis(3-phenylphenyl)hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene
CID 58309751
1-(2-phenylanthracen-1-yl)triphenylene
CID 166545008

Frequently Asked Questions

What is the IUPAC name of 3,14-di(tetracen-5-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene?
The IUPAC name of 3,14-di(tetracen-5-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene (CID 58479814) is 3,14-di(tetracen-5-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene.
What is the SMILES notation for 3,14-di(tetracen-5-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene?
The canonical SMILES for 3,14-di(tetracen-5-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene is c1ccc2cc3c(-c4c5c(c(-c6c7ccccc7cc7cc8ccccc8cc67)c6cc7ccccc7cc46)-c4cc6ccccc6c6cccc-5c46)c4ccccc4cc3cc2c1.
What is the InChIKey of 3,14-di(tetracen-5-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene?
The InChIKey is LTQPAGMKKSGBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36/c1-3-16-39-32-53-46(28-37(39)14-1)30-43-20-8-11-24-49(43)59(53)62-55-34-41-18-5-6-19-42(41)35-56(55)63(64-57-36-45-22-7-10-23-48(45)51-26-13-27-52(58(51)57)61(62)64)60-50-25-12-9-21-44(50)31-47-29-38-15-2-4-17-40(38)33-54(47)60/h1-36H.
What are the key properties of 3,14-di(tetracen-5-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene?
3,14-di(tetracen-5-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene has a molecular weight of 804.99 g/mol, XLogP of 18.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14-di(tetracen-5-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene is sourced from PubChem (CID 58479814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).