5,12-bis(2,3,4,5,6-pentamethylphenyl)-19,26-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16(28),17,19,21,23,25-tetradecaene

C62H52 — CID 58479850

IUPAC5,12-bis(2,3,4,5,6-pentamethylphenyl)-19,26-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16(28),17,19,21,23,25-tetradecaene
SMILESCc1c(C)c(C)c(-c2c3ccccc3c(-c3c(C)c(C)c(C)c(C)c3C)c3cc4c(cc23)-c2cc(-c3ccccc3)cc3c2c-4cc2c(-c4ccccc4)cccc23)c(C)c1C
InChIInChI=1S/C62H52/c1-33-35(3)39(7)58(40(8)36(33)4)61-48-24-17-18-25-49(48)62(59-41(9)37(5)34(2)38(6)42(59)10)57-32-52-51(31-56(57)61)54-29-45(43-20-13-11-14-21-43)28-53-47-27-19-26-46(44-22-15-12-16-23-44)50(47)30-55(52)60(53)54/h11-32H,1-10H3
InChIKeyZXIGGTZKVYXKFD-UHFFFAOYSA-N
MW797.10 g/mol
LogP17.70
Rot. Bonds4

About 5,12-bis(2,3,4,5,6-pentamethylphenyl)-19,26-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16(28),17,19,21,23,25-tetradecaene

5,12-bis(2,3,4,5,6-pentamethylphenyl)-19,26-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16(28),17,19,21,23,25-tetradecaene (PubChem CID 58479850) has the molecular formula C62H52 and a molecular weight of 797.10 g/mol. Its IUPAC name is 5,12-bis(2,3,4,5,6-pentamethylphenyl)-19,26-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16(28),17,19,21,23,25-tetradecaene.

Molecular Properties

Compound Name5,12-bis(2,3,4,5,6-pentamethylphenyl)-19,26-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16(28),17,19,21,23,25-tetradecaene
PubChem CID58479850
Molecular FormulaC62H52
Molecular Weight797.10 g/mol
Exact Mass796.41
IUPAC Name5,12-bis(2,3,4,5,6-pentamethylphenyl)-19,26-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16(28),17,19,21,23,25-tetradecaene
SMILESCc1c(C)c(C)c(-c2c3ccccc3c(-c3c(C)c(C)c(C)c(C)c3C)c3cc4c(cc23)-c2cc(-c3ccccc3)cc3c2c-4cc2c(-c4ccccc4)cccc23)c(C)c1C
InChIInChI=1S/C62H52/c1-33-35(3)39(7)58(40(8)36(33)4)61-48-24-17-18-25-49(48)62(59-41(9)37(5)34(2)38(6)42(59)10)57-32-52-51(31-56(57)61)54-29-45(43-20-13-11-14-21-43)28-53-47-27-19-26-46(44-22-15-12-16-23-44)50(47)30-55(52)60(53)54/h11-32H,1-10H3
InChIKeyZXIGGTZKVYXKFD-UHFFFAOYSA-N
XLogP17.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.10
LogP ≤ 517.70
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 5,12-bis(2,3,4,5,6-pentamethylphenyl)-19,26-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16(28),17,19,21,23,25-tetradecaene with MolForge

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Related Compounds

2-[4-[9,10-bis(2,3,4,5,6-pentamethylphenyl)anthracen-2-yl]phenyl]-9,10-bis(2,3,4,5,6-pentamethylphenyl)anthracene
CID 21043365
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
2-(4,5-diphenylnaphthalen-1-yl)-9-phenyl-10-(4-phenylphenyl)anthracene
CID 123360409
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
12-phenylpentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
CID 21087845
1,3-diphenyl-2-(10-triphenylen-1-ylanthracen-9-yl)triphenylene
CID 171447302
8-methyl-3-[4-(4-phenylphenyl)phenyl]fluoranthene
CID 58995610
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
9-fluoranthen-2-yl-3,7,12-triphenylbenzo[k]fluoranthene
CID 59326181
9-(2,6-diphenylphenyl)-10-[10-(2,6-diphenylphenyl)anthracen-9-yl]anthracene
CID 140754619
9-phenyl-10-[5-(4-phenylphenyl)-8-[3-(2-phenylphenyl)phenyl]naphthalen-2-yl]anthracene
CID 144837402
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

Frequently Asked Questions

What is the IUPAC name of 5,12-bis(2,3,4,5,6-pentamethylphenyl)-19,26-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16(28),17,19,21,23,25-tetradecaene?
The IUPAC name of 5,12-bis(2,3,4,5,6-pentamethylphenyl)-19,26-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16(28),17,19,21,23,25-tetradecaene (CID 58479850) is 5,12-bis(2,3,4,5,6-pentamethylphenyl)-19,26-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16(28),17,19,21,23,25-tetradecaene.
What is the SMILES notation for 5,12-bis(2,3,4,5,6-pentamethylphenyl)-19,26-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16(28),17,19,21,23,25-tetradecaene?
The canonical SMILES for 5,12-bis(2,3,4,5,6-pentamethylphenyl)-19,26-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16(28),17,19,21,23,25-tetradecaene is Cc1c(C)c(C)c(-c2c3ccccc3c(-c3c(C)c(C)c(C)c(C)c3C)c3cc4c(cc23)-c2cc(-c3ccccc3)cc3c2c-4cc2c(-c4ccccc4)cccc23)c(C)c1C.
What is the InChIKey of 5,12-bis(2,3,4,5,6-pentamethylphenyl)-19,26-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16(28),17,19,21,23,25-tetradecaene?
The InChIKey is ZXIGGTZKVYXKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H52/c1-33-35(3)39(7)58(40(8)36(33)4)61-48-24-17-18-25-49(48)62(59-41(9)37(5)34(2)38(6)42(59)10)57-32-52-51(31-56(57)61)54-29-45(43-20-13-11-14-21-43)28-53-47-27-19-26-46(44-22-15-12-16-23-44)50(47)30-55(52)60(53)54/h11-32H,1-10H3.
What are the key properties of 5,12-bis(2,3,4,5,6-pentamethylphenyl)-19,26-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16(28),17,19,21,23,25-tetradecaene?
5,12-bis(2,3,4,5,6-pentamethylphenyl)-19,26-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16(28),17,19,21,23,25-tetradecaene has a molecular weight of 797.10 g/mol, XLogP of 17.70, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-bis(2,3,4,5,6-pentamethylphenyl)-19,26-diphenylheptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16(28),17,19,21,23,25-tetradecaene is sourced from PubChem (CID 58479850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).