3-methyl-10-[[10-(phenanthren-3-ylmethyl)phenanthren-3-yl]methyl]phenanthrene

C45H32 — CID 123325766

IUPAC3-methyl-10-[[10-(phenanthren-3-ylmethyl)phenanthren-3-yl]methyl]phenanthrene
SMILESCc1ccc2c(Cc3ccc4c(Cc5ccc6ccc7ccccc7c6c5)cc5ccccc5c4c3)cc3ccccc3c2c1
InChIInChI=1S/C45H32/c1-29-14-20-41-36(27-34-9-3-6-12-39(34)44(41)22-29)24-31-16-21-42-37(28-35-10-4-7-13-40(35)45(42)26-31)23-30-15-17-33-19-18-32-8-2-5-11-38(32)43(33)25-30/h2-22,25-28H,23-24H2,1H3
InChIKeyPWCOFJMJFYGOSD-UHFFFAOYSA-N
MW572.75 g/mol
LogP12.10
Rot. Bonds4

About 3-methyl-10-[[10-(phenanthren-3-ylmethyl)phenanthren-3-yl]methyl]phenanthrene

3-methyl-10-[[10-(phenanthren-3-ylmethyl)phenanthren-3-yl]methyl]phenanthrene (PubChem CID 123325766) has the molecular formula C45H32 and a molecular weight of 572.75 g/mol. Its IUPAC name is 3-methyl-10-[[10-(phenanthren-3-ylmethyl)phenanthren-3-yl]methyl]phenanthrene.

Molecular Properties

Compound Name3-methyl-10-[[10-(phenanthren-3-ylmethyl)phenanthren-3-yl]methyl]phenanthrene
PubChem CID123325766
Molecular FormulaC45H32
Molecular Weight572.75 g/mol
Exact Mass572.25
IUPAC Name3-methyl-10-[[10-(phenanthren-3-ylmethyl)phenanthren-3-yl]methyl]phenanthrene
SMILESCc1ccc2c(Cc3ccc4c(Cc5ccc6ccc7ccccc7c6c5)cc5ccccc5c4c3)cc3ccccc3c2c1
InChIInChI=1S/C45H32/c1-29-14-20-41-36(27-34-9-3-6-12-39(34)44(41)22-29)24-31-16-21-42-37(28-35-10-4-7-13-40(35)45(42)26-31)23-30-15-17-33-19-18-32-8-2-5-11-38(32)43(33)25-30/h2-22,25-28H,23-24H2,1H3
InChIKeyPWCOFJMJFYGOSD-UHFFFAOYSA-N
XLogP12.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(phenanthren-9-ylmethyl)phenanthrene
CID 161235111
3-methyl-1-[(3-methylphenanthren-1-yl)methyl]phenanthrene
CID 158013989
3-methyl-10-[(4-methylidene-3-pent-3-en-2-ylidenecyclohexa-1,5-dien-1-yl)methyl]phenanthrene
CID 123223971
bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene
CID 161112434
5-methyl-2-(phenanthren-9-ylmethyl)aniline
CID 154946620
2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene
CID 164992833
N,N-bis(phenanthren-3-ylmethyl)ethanamine;N,N-bis(phenanthren-9-ylmethyl)ethanamine;N-(phenanthren-3-ylmethyl)-N-(phenanthren-9-ylmethyl)ethanamine
CID 159085119
1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene
CID 158709590
2-[(2,5-dimethylphenyl)methyl]naphthalene
CID 101429734
2,9-dimethylnaphtho[1,2-b]phenanthrene
CID 58426646
2,7-dimethyltriphenylene
CID 23261750
2,9-dimethylpicene
CID 15509

Frequently Asked Questions

What is the IUPAC name of 3-methyl-10-[[10-(phenanthren-3-ylmethyl)phenanthren-3-yl]methyl]phenanthrene?
The IUPAC name of 3-methyl-10-[[10-(phenanthren-3-ylmethyl)phenanthren-3-yl]methyl]phenanthrene (CID 123325766) is 3-methyl-10-[[10-(phenanthren-3-ylmethyl)phenanthren-3-yl]methyl]phenanthrene.
What is the SMILES notation for 3-methyl-10-[[10-(phenanthren-3-ylmethyl)phenanthren-3-yl]methyl]phenanthrene?
The canonical SMILES for 3-methyl-10-[[10-(phenanthren-3-ylmethyl)phenanthren-3-yl]methyl]phenanthrene is Cc1ccc2c(Cc3ccc4c(Cc5ccc6ccc7ccccc7c6c5)cc5ccccc5c4c3)cc3ccccc3c2c1.
What is the InChIKey of 3-methyl-10-[[10-(phenanthren-3-ylmethyl)phenanthren-3-yl]methyl]phenanthrene?
The InChIKey is PWCOFJMJFYGOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32/c1-29-14-20-41-36(27-34-9-3-6-12-39(34)44(41)22-29)24-31-16-21-42-37(28-35-10-4-7-13-40(35)45(42)26-31)23-30-15-17-33-19-18-32-8-2-5-11-38(32)43(33)25-30/h2-22,25-28H,23-24H2,1H3.
What are the key properties of 3-methyl-10-[[10-(phenanthren-3-ylmethyl)phenanthren-3-yl]methyl]phenanthrene?
3-methyl-10-[[10-(phenanthren-3-ylmethyl)phenanthren-3-yl]methyl]phenanthrene has a molecular weight of 572.75 g/mol, XLogP of 12.10, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-10-[[10-(phenanthren-3-ylmethyl)phenanthren-3-yl]methyl]phenanthrene is sourced from PubChem (CID 123325766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).