acetylene;2-[(9E,11Z)-10-tricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,9,11,14,16-octaenyl]-8-(4-triphenylen-2-ylphenyl)chrysene

C62H42 — CID 144660064

IUPACacetylene;2-[(9E,11Z)-10-tricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,9,11,14,16-octaenyl]-8-(4-triphenylen-2-ylphenyl)chrysene
SMILESC#C.C1=C\C(c2ccc3c(ccc4c5ccc(-c6ccc(-c7ccc8c9ccccc9c9ccccc9c8c7)cc6)cc5ccc34)c2)=C/Cc2ccccc2-c2ccccc2C/1
InChIInChI=1S/C60H40.C2H2/c1-3-14-49-42(10-1)13-9-12-39(24-25-43-11-2-4-15-50(43)49)44-26-31-51-47(36-44)29-34-58-52-32-27-45(37-48(52)30-35-57(51)58)40-20-22-41(23-21-40)46-28-33-59-55-18-6-5-16-53(55)54-17-7-8-19-56(54)60(59)38-46;1-2/h1-12,14-24,26-38H,13,25H2;1-2H/b12-9-,39-24+;
InChIKeyZNKIROWWADNLNX-IHMFQVDNSA-N
MW787.02 g/mol
LogP16.59
Rot. Bonds3

About acetylene;2-[(9E,11Z)-10-tricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,9,11,14,16-octaenyl]-8-(4-triphenylen-2-ylphenyl)chrysene

acetylene;2-[(9E,11Z)-10-tricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,9,11,14,16-octaenyl]-8-(4-triphenylen-2-ylphenyl)chrysene (PubChem CID 144660064) has the molecular formula C62H42 and a molecular weight of 787.02 g/mol. Its IUPAC name is acetylene;2-[(9E,11Z)-10-tricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,9,11,14,16-octaenyl]-8-(4-triphenylen-2-ylphenyl)chrysene.

Molecular Properties

Compound Nameacetylene;2-[(9E,11Z)-10-tricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,9,11,14,16-octaenyl]-8-(4-triphenylen-2-ylphenyl)chrysene
PubChem CID144660064
Molecular FormulaC62H42
Molecular Weight787.02 g/mol
Exact Mass786.33
IUPAC Nameacetylene;2-[(9E,11Z)-10-tricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,9,11,14,16-octaenyl]-8-(4-triphenylen-2-ylphenyl)chrysene
SMILESC#C.C1=C\C(c2ccc3c(ccc4c5ccc(-c6ccc(-c7ccc8c9ccccc9c9ccccc9c8c7)cc6)cc5ccc34)c2)=C/Cc2ccccc2-c2ccccc2C/1
InChIInChI=1S/C60H40.C2H2/c1-3-14-49-42(10-1)13-9-12-39(24-25-43-11-2-4-15-50(43)49)44-26-31-51-47(36-44)29-34-58-52-32-27-45(37-48(52)30-35-57(51)58)40-20-22-41(23-21-40)46-28-33-59-55-18-6-5-16-53(55)54-17-7-8-19-56(54)60(59)38-46;1-2/h1-12,14-24,26-38H,13,25H2;1-2H/b12-9-,39-24+;
InChIKeyZNKIROWWADNLNX-IHMFQVDNSA-N
XLogP16.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.02
LogP ≤ 516.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze acetylene;2-[(9E,11Z)-10-tricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,9,11,14,16-octaenyl]-8-(4-triphenylen-2-ylphenyl)chrysene with MolForge

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Related Compounds

2,7-di(phenanthren-2-yl)triphenylene
CID 58160997
7-(4-phenylphenyl)hexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5(10),6,8,12,14,16(24),18,20,22-dodecaene
CID 123892703
2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene
CID 143617555
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
2-[4-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]triphenylene;2-[3-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]phenyl]triphenylene;2-[3-(3-triphenylen-2-ylphenyl)phenyl]triphenylene;2-[4-(4-triphenylen-2-ylphenyl)phenyl]triphenylene
CID 159620221
1-(1H-inden-4-yl)phenanthrene
CID 174767393
2-cyclohexa-1,5-dien-1-yl-7-phenylphenanthrene
CID 140887937
2-naphthalen-2-yl-6,12-di(phenanthren-2-yl)chrysene
CID 58511683
2-[4-(7-naphthalen-1-ylnaphthalen-2-yl)phenyl]triphenylene
CID 123541562
heptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene
CID 164669270
2,7-dinaphthalen-2-yl-9-phenanthren-9-ylphenanthrene
CID 59629127

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[(9E,11Z)-10-tricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,9,11,14,16-octaenyl]-8-(4-triphenylen-2-ylphenyl)chrysene?
The IUPAC name of acetylene;2-[(9E,11Z)-10-tricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,9,11,14,16-octaenyl]-8-(4-triphenylen-2-ylphenyl)chrysene (CID 144660064) is acetylene;2-[(9E,11Z)-10-tricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,9,11,14,16-octaenyl]-8-(4-triphenylen-2-ylphenyl)chrysene.
What is the SMILES notation for acetylene;2-[(9E,11Z)-10-tricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,9,11,14,16-octaenyl]-8-(4-triphenylen-2-ylphenyl)chrysene?
The canonical SMILES for acetylene;2-[(9E,11Z)-10-tricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,9,11,14,16-octaenyl]-8-(4-triphenylen-2-ylphenyl)chrysene is C#C.C1=C\C(c2ccc3c(ccc4c5ccc(-c6ccc(-c7ccc8c9ccccc9c9ccccc9c8c7)cc6)cc5ccc34)c2)=C/Cc2ccccc2-c2ccccc2C/1.
What is the InChIKey of acetylene;2-[(9E,11Z)-10-tricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,9,11,14,16-octaenyl]-8-(4-triphenylen-2-ylphenyl)chrysene?
The InChIKey is ZNKIROWWADNLNX-IHMFQVDNSA-N. The full InChI is InChI=1S/C60H40.C2H2/c1-3-14-49-42(10-1)13-9-12-39(24-25-43-11-2-4-15-50(43)49)44-26-31-51-47(36-44)29-34-58-52-32-27-45(37-48(52)30-35-57(51)58)40-20-22-41(23-21-40)46-28-33-59-55-18-6-5-16-53(55)54-17-7-8-19-56(54)60(59)38-46;1-2/h1-12,14-24,26-38H,13,25H2;1-2H/b12-9-,39-24+;.
What are the key properties of acetylene;2-[(9E,11Z)-10-tricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,9,11,14,16-octaenyl]-8-(4-triphenylen-2-ylphenyl)chrysene?
acetylene;2-[(9E,11Z)-10-tricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,9,11,14,16-octaenyl]-8-(4-triphenylen-2-ylphenyl)chrysene has a molecular weight of 787.02 g/mol, XLogP of 16.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[(9E,11Z)-10-tricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,9,11,14,16-octaenyl]-8-(4-triphenylen-2-ylphenyl)chrysene is sourced from PubChem (CID 144660064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).