4-methyl-3-[3-[4-[3-[(1Z,3Z)-4-methyl-1-(1-methyl-7-phenylnaphthalen-2-yl)hexa-1,3-dien-3-yl]phenyl]phenyl]phenyl]-6-phenylphenanthrene

C63H50 — CID 143190424

IUPAC4-methyl-3-[3-[4-[3-[(1Z,3Z)-4-methyl-1-(1-methyl-7-phenylnaphthalen-2-yl)hexa-1,3-dien-3-yl]phenyl]phenyl]phenyl]-6-phenylphenanthrene
SMILESCC/C(C)=C(/C=C\c1ccc2ccc(-c3ccccc3)cc2c1C)c1cccc(-c2ccc(-c3cccc(-c4ccc5ccc6ccc(-c7ccccc7)cc6c5c4C)c3)cc2)c1
InChIInChI=1S/C63H50/c1-5-42(2)59(36-34-45-22-27-50-29-32-55(40-61(50)43(45)3)46-14-8-6-9-15-46)57-20-12-18-53(38-57)48-23-25-49(26-24-48)54-19-13-21-58(39-54)60-37-35-52-31-28-51-30-33-56(47-16-10-7-11-17-47)41-62(51)63(52)44(60)4/h6-41H,5H2,1-4H3/b36-34-,59-42-
InChIKeySDTHCEXXPAZZSV-NKBMGLANSA-N
MW807.09 g/mol
LogP17.99
Rot. Bonds9

About 4-methyl-3-[3-[4-[3-[(1Z,3Z)-4-methyl-1-(1-methyl-7-phenylnaphthalen-2-yl)hexa-1,3-dien-3-yl]phenyl]phenyl]phenyl]-6-phenylphenanthrene

4-methyl-3-[3-[4-[3-[(1Z,3Z)-4-methyl-1-(1-methyl-7-phenylnaphthalen-2-yl)hexa-1,3-dien-3-yl]phenyl]phenyl]phenyl]-6-phenylphenanthrene (PubChem CID 143190424) has the molecular formula C63H50 and a molecular weight of 807.09 g/mol. Its IUPAC name is 4-methyl-3-[3-[4-[3-[(1Z,3Z)-4-methyl-1-(1-methyl-7-phenylnaphthalen-2-yl)hexa-1,3-dien-3-yl]phenyl]phenyl]phenyl]-6-phenylphenanthrene.

Molecular Properties

Compound Name4-methyl-3-[3-[4-[3-[(1Z,3Z)-4-methyl-1-(1-methyl-7-phenylnaphthalen-2-yl)hexa-1,3-dien-3-yl]phenyl]phenyl]phenyl]-6-phenylphenanthrene
PubChem CID143190424
Molecular FormulaC63H50
Molecular Weight807.09 g/mol
Exact Mass806.39
IUPAC Name4-methyl-3-[3-[4-[3-[(1Z,3Z)-4-methyl-1-(1-methyl-7-phenylnaphthalen-2-yl)hexa-1,3-dien-3-yl]phenyl]phenyl]phenyl]-6-phenylphenanthrene
SMILESCC/C(C)=C(/C=C\c1ccc2ccc(-c3ccccc3)cc2c1C)c1cccc(-c2ccc(-c3cccc(-c4ccc5ccc6ccc(-c7ccccc7)cc6c5c4C)c3)cc2)c1
InChIInChI=1S/C63H50/c1-5-42(2)59(36-34-45-22-27-50-29-32-55(40-61(50)43(45)3)46-14-8-6-9-15-46)57-20-12-18-53(38-57)48-23-25-49(26-24-48)54-19-13-21-58(39-54)60-37-35-52-31-28-51-30-33-56(47-16-10-7-11-17-47)41-62(51)63(52)44(60)4/h6-41H,5H2,1-4H3/b36-34-,59-42-
InChIKeySDTHCEXXPAZZSV-NKBMGLANSA-N
XLogP17.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.09
LogP ≤ 517.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-[3-[(3Z)-4-(1,7-dimethylnaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]phenyl]phenyl]-9,10-dihydrophenanthrene
CID 143190429
10-(3-benzo[c]phenanthren-5-ylphenyl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole
CID 146330210
2-phenyl-10-[2-(2-phenylphenyl)phenyl]naphtho[2,1-g][1,3]benzoxazole;2-phenyl-10-[3-(3-phenylphenyl)phenyl]naphtho[2,1-g][1,3]benzoxazole;2-phenyl-10-[4-(3-phenylphenyl)phenyl]naphtho[2,1-g][1,3]benzoxazole;2-phenyl-10-[4-(4-phenylphenyl)phenyl]naphtho[2,1-g][1,3]benzoxazole
CID 161086065
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604
1,6-bis[4-[3-(2-phenylethenyl)phenyl]phenyl]pyrene
CID 123586598
3-[5-ethyl-6-(2-methyl-3-phenylphenyl)phenanthren-3-yl]chrysene
CID 144670797
2-methyl-1,3-bis(3-phenylphenyl)benzene
CID 162497496
2,7-bis(3-phenylphenyl)benzo[c]phenanthrene
CID 140710635
2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 167087753
2-[4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 167087471
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole
CID 134365347
19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 123937708

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-[4-[3-[(1Z,3Z)-4-methyl-1-(1-methyl-7-phenylnaphthalen-2-yl)hexa-1,3-dien-3-yl]phenyl]phenyl]phenyl]-6-phenylphenanthrene?
The IUPAC name of 4-methyl-3-[3-[4-[3-[(1Z,3Z)-4-methyl-1-(1-methyl-7-phenylnaphthalen-2-yl)hexa-1,3-dien-3-yl]phenyl]phenyl]phenyl]-6-phenylphenanthrene (CID 143190424) is 4-methyl-3-[3-[4-[3-[(1Z,3Z)-4-methyl-1-(1-methyl-7-phenylnaphthalen-2-yl)hexa-1,3-dien-3-yl]phenyl]phenyl]phenyl]-6-phenylphenanthrene.
What is the SMILES notation for 4-methyl-3-[3-[4-[3-[(1Z,3Z)-4-methyl-1-(1-methyl-7-phenylnaphthalen-2-yl)hexa-1,3-dien-3-yl]phenyl]phenyl]phenyl]-6-phenylphenanthrene?
The canonical SMILES for 4-methyl-3-[3-[4-[3-[(1Z,3Z)-4-methyl-1-(1-methyl-7-phenylnaphthalen-2-yl)hexa-1,3-dien-3-yl]phenyl]phenyl]phenyl]-6-phenylphenanthrene is CC/C(C)=C(/C=C\c1ccc2ccc(-c3ccccc3)cc2c1C)c1cccc(-c2ccc(-c3cccc(-c4ccc5ccc6ccc(-c7ccccc7)cc6c5c4C)c3)cc2)c1.
What is the InChIKey of 4-methyl-3-[3-[4-[3-[(1Z,3Z)-4-methyl-1-(1-methyl-7-phenylnaphthalen-2-yl)hexa-1,3-dien-3-yl]phenyl]phenyl]phenyl]-6-phenylphenanthrene?
The InChIKey is SDTHCEXXPAZZSV-NKBMGLANSA-N. The full InChI is InChI=1S/C63H50/c1-5-42(2)59(36-34-45-22-27-50-29-32-55(40-61(50)43(45)3)46-14-8-6-9-15-46)57-20-12-18-53(38-57)48-23-25-49(26-24-48)54-19-13-21-58(39-54)60-37-35-52-31-28-51-30-33-56(47-16-10-7-11-17-47)41-62(51)63(52)44(60)4/h6-41H,5H2,1-4H3/b36-34-,59-42-.
What are the key properties of 4-methyl-3-[3-[4-[3-[(1Z,3Z)-4-methyl-1-(1-methyl-7-phenylnaphthalen-2-yl)hexa-1,3-dien-3-yl]phenyl]phenyl]phenyl]-6-phenylphenanthrene?
4-methyl-3-[3-[4-[3-[(1Z,3Z)-4-methyl-1-(1-methyl-7-phenylnaphthalen-2-yl)hexa-1,3-dien-3-yl]phenyl]phenyl]phenyl]-6-phenylphenanthrene has a molecular weight of 807.09 g/mol, XLogP of 17.99, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-[4-[3-[(1Z,3Z)-4-methyl-1-(1-methyl-7-phenylnaphthalen-2-yl)hexa-1,3-dien-3-yl]phenyl]phenyl]phenyl]-6-phenylphenanthrene is sourced from PubChem (CID 143190424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).