23,23-diethyl-20-(10-phenylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene

C49H36 — CID 123175409

IUPAC23,23-diethyl-20-(10-phenylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESCCC1(CC)c2cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C49H36/c1-3-49(4-2)45-28-32(48-40-24-14-12-22-38(40)47(31-16-6-5-7-17-31)39-23-13-15-25-41(39)48)26-27-37(45)44-29-42-35-20-10-8-18-33(35)34-19-9-11-21-36(34)43(42)30-46(44)49/h5-30H,3-4H2,1-2H3
InChIKeyKBGHLNMJZAIDMV-UHFFFAOYSA-N
MW624.83 g/mol
LogP13.87
Rot. Bonds4

About 23,23-diethyl-20-(10-phenylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene

23,23-diethyl-20-(10-phenylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene (PubChem CID 123175409) has the molecular formula C49H36 and a molecular weight of 624.83 g/mol. Its IUPAC name is 23,23-diethyl-20-(10-phenylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene.

Molecular Properties

Compound Name23,23-diethyl-20-(10-phenylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
PubChem CID123175409
Molecular FormulaC49H36
Molecular Weight624.83 g/mol
Exact Mass624.28
IUPAC Name23,23-diethyl-20-(10-phenylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESCCC1(CC)c2cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C49H36/c1-3-49(4-2)45-28-32(48-40-24-14-12-22-38(40)47(31-16-6-5-7-17-31)39-23-13-15-25-41(39)48)26-27-37(45)44-29-42-35-20-10-8-18-33(35)34-19-9-11-21-36(34)43(42)30-46(44)49/h5-30H,3-4H2,1-2H3
InChIKeyKBGHLNMJZAIDMV-UHFFFAOYSA-N
XLogP13.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.83
LogP ≤ 513.87
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 23,23-diethyl-20-(10-phenylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene with MolForge

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Related Compounds

9-[9,9-diethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-10-phenylanthracene
CID 20822281
bis(10,10-diethyl-14,21-diphenyl-7-(12-phenylchrysen-6-yl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene);10,10-dimethyl-14,21-diphenyl-7-(9-phenylpyren-4-yl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
CID 161229352
9-[10-[9,9-diethyl-7-[10-(4-ethylphenyl)anthracen-9-yl]fluoren-2-yl]anthracen-9-yl]-10-(9,9-diethylfluoren-2-yl)anthracene
CID 20821974
9-(9,9-diethylfluoren-2-yl)-10-(4-methoxyphenyl)anthracene
CID 20822293
9-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]-10-[10-(4-methoxyphenyl)anthracen-9-yl]anthracene
CID 20822214
2-(23,23-diethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)quinoline
CID 140841960
9,9-diethyl-7-(4-phenylphenyl)fluoren-2-amine
CID 121321489
9-(9,9-dimethyl-7-phenylfluoren-2-yl)-10-phenylanthracene
CID 20822329
9,9-diethyl-7-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-N,N-diphenylfluoren-2-amine
CID 142742012
2-(7-bromo-9,9-diethylfluoren-2-yl)-1,4-diphenyltriphenylene
CID 142742003
9,9-diethyl-N,N-diphenyl-7-[(E)-2-[4-(10-phenylphenanthren-9-yl)phenyl]ethenyl]fluoren-2-amine
CID 89075006
2-N,6-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-9,10-diphenyl-2-N,6-N-bis(4-phenylphenyl)anthracene-2,6-diamine
CID 122663765

Frequently Asked Questions

What is the IUPAC name of 23,23-diethyl-20-(10-phenylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?
The IUPAC name of 23,23-diethyl-20-(10-phenylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene (CID 123175409) is 23,23-diethyl-20-(10-phenylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene.
What is the SMILES notation for 23,23-diethyl-20-(10-phenylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?
The canonical SMILES for 23,23-diethyl-20-(10-phenylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene is CCC1(CC)c2cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.
What is the InChIKey of 23,23-diethyl-20-(10-phenylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?
The InChIKey is KBGHLNMJZAIDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36/c1-3-49(4-2)45-28-32(48-40-24-14-12-22-38(40)47(31-16-6-5-7-17-31)39-23-13-15-25-41(39)48)26-27-37(45)44-29-42-35-20-10-8-18-33(35)34-19-9-11-21-36(34)43(42)30-46(44)49/h5-30H,3-4H2,1-2H3.
What are the key properties of 23,23-diethyl-20-(10-phenylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?
23,23-diethyl-20-(10-phenylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene has a molecular weight of 624.83 g/mol, XLogP of 13.87, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 23,23-diethyl-20-(10-phenylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene is sourced from PubChem (CID 123175409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).