5-(10,10-dimethyl-14,21-diphenyl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine

C45H32N2 — CID 58411776

IUPAC5-(10,10-dimethyl-14,21-diphenyl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine
SMILESCC1(C)c2cc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3cc2-c2c(-c3ccc(-c4ccccn4)nc3)cccc21
InChIInChI=1S/C45H32N2/c1-45(2)38-21-13-20-32(31-23-24-41(47-28-31)40-22-11-12-25-46-40)44(38)37-26-35-36(27-39(37)45)43(30-16-7-4-8-17-30)34-19-10-9-18-33(34)42(35)29-14-5-3-6-15-29/h3-28H,1-2H3
InChIKeySMJQNDNEEPCBQP-UHFFFAOYSA-N
MW600.77 g/mol
LogP11.76
Rot. Bonds4

About 5-(10,10-dimethyl-14,21-diphenyl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine

5-(10,10-dimethyl-14,21-diphenyl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine (PubChem CID 58411776) has the molecular formula C45H32N2 and a molecular weight of 600.77 g/mol. Its IUPAC name is 5-(10,10-dimethyl-14,21-diphenyl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine.

Molecular Properties

Compound Name5-(10,10-dimethyl-14,21-diphenyl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine
PubChem CID58411776
Molecular FormulaC45H32N2
Molecular Weight600.77 g/mol
Exact Mass600.26
IUPAC Name5-(10,10-dimethyl-14,21-diphenyl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine
SMILESCC1(C)c2cc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3cc2-c2c(-c3ccc(-c4ccccn4)nc3)cccc21
InChIInChI=1S/C45H32N2/c1-45(2)38-21-13-20-32(31-23-24-41(47-28-31)40-22-11-12-25-46-40)44(38)37-26-35-36(27-39(37)45)43(30-16-7-4-8-17-30)34-19-10-9-18-33(34)42(35)29-14-5-3-6-15-29/h3-28H,1-2H3
InChIKeySMJQNDNEEPCBQP-UHFFFAOYSA-N
XLogP11.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-(10,10-dimethyl-14,21-diphenyl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine with MolForge

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Related Compounds

2-(9,9-dimethylfluoren-4-yl)-5-(10-phenylanthracen-9-yl)pyridine;ethane;prop-1-ene
CID 142353650
5-(9,9-dimethylfluoren-4-yl)-2-(10-phenylanthracen-9-yl)pyridine;5-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-(10-phenylanthracen-9-yl)pyridine;2-(10-phenylanthracen-9-yl)-5-(9,9'-spirobi[fluorene]-1'-yl)pyridine
CID 157482101
2-[5-[14-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-2-pyridinyl]pyridine-4-carbonitrile
CID 118397272
2-(9,9-dimethylfluoren-1-yl)-5-(10-phenylanthracen-9-yl)pyridine
CID 134531010
2-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-4-phenyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-phenyl-4-(4-pyridin-2-ylphenyl)-6-[3-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 160899727
11,11-dimethyl-4-(10-phenylanthracen-9-yl)benzo[b]fluorene
CID 140724897
9,9,14,14-tetramethyl-6-(10-phenylanthracen-9-yl)pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 158811180
2-[3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5-pyridin-2-ylphenyl]pyridine
CID 59195620
4-(9,9-dimethylfluoren-2-yl)-2-methyl-6-phenylpyrimidine;2-methyl-4,6-bis(4-phenylphenyl)pyrimidine;2-methyl-4-phenyl-6-(5-phenyl-2-pyridinyl)pyrimidine;2-methyl-4-phenyl-6-pyridin-2-ylpyrimidine
CID 158128623
2-[2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-3-pyridin-2-ylphenyl]pyridine
CID 58881166
2,4-diphenyl-6-[4-[10-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]anthracen-9-yl]phenyl]-1,3,5-triazine
CID 165168303
3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]pyridine
CID 59195576

Frequently Asked Questions

What is the IUPAC name of 5-(10,10-dimethyl-14,21-diphenyl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine?
The IUPAC name of 5-(10,10-dimethyl-14,21-diphenyl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine (CID 58411776) is 5-(10,10-dimethyl-14,21-diphenyl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine.
What is the SMILES notation for 5-(10,10-dimethyl-14,21-diphenyl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine?
The canonical SMILES for 5-(10,10-dimethyl-14,21-diphenyl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine is CC1(C)c2cc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3cc2-c2c(-c3ccc(-c4ccccn4)nc3)cccc21.
What is the InChIKey of 5-(10,10-dimethyl-14,21-diphenyl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine?
The InChIKey is SMJQNDNEEPCBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2/c1-45(2)38-21-13-20-32(31-23-24-41(47-28-31)40-22-11-12-25-46-40)44(38)37-26-35-36(27-39(37)45)43(30-16-7-4-8-17-30)34-19-10-9-18-33(34)42(35)29-14-5-3-6-15-29/h3-28H,1-2H3.
What are the key properties of 5-(10,10-dimethyl-14,21-diphenyl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine?
5-(10,10-dimethyl-14,21-diphenyl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine has a molecular weight of 600.77 g/mol, XLogP of 11.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10,10-dimethyl-14,21-diphenyl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine is sourced from PubChem (CID 58411776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).