13,18,32,37-tetraphenyl-39,42,44,47-tetrazanonacyclo[28.8.4.411,20.14,8.123,27.033,41.036,40.014,46.017,45]octatetraconta-1(38),2,4(48),5,7,9,11,13,15,17,19,21,23,25,27(43),28,30,32,34,36,39,41,44,46-tetracosaene

C68H44N4 — CID 177400825

IUPAC13,18,32,37-tetraphenyl-39,42,44,47-tetrazanonacyclo[28.8.4.411,20.14,8.123,27.033,41.036,40.014,46.017,45]octatetraconta-1(38),2,4(48),5,7,9,11,13,15,17,19,21,23,25,27(43),28,30,32,34,36,39,41,44,46-tetracosaene
SMILESc1ccc(-c2cc3ccc4cccc(ccc5cc(-c6ccccc6)c6ccc7c(-c8ccccc8)cc(ccc8cccc(ccc9cc(-c%10ccccc%10)c%10ccc2c(n3)c%10n9)c8)nc7c6n5)c4)cc1
InChIInChI=1S/C68H44N4/c1-5-19-49(20-6-1)61-41-53-31-27-45-15-13-16-46(39-45)29-33-55-43-63(51-23-9-3-10-24-51)59-37-38-60-64(52-25-11-4-12-26-52)44-56(72-68(60)67(59)71-55)34-30-48-18-14-17-47(40-48)28-32-54-42-62(50-21-7-2-8-22-50)58-36-35-57(61)65(69-53)66(58)70-54/h1-44H/b31-27-,32-28+,33-29+,34-30-
InChIKeyMMSTYWKBGWCZNK-SURSKDNRSA-N
MW917.13 g/mol
LogP17.97
Rot. Bonds4

About 13,18,32,37-tetraphenyl-39,42,44,47-tetrazanonacyclo[28.8.4.411,20.14,8.123,27.033,41.036,40.014,46.017,45]octatetraconta-1(38),2,4(48),5,7,9,11,13,15,17,19,21,23,25,27(43),28,30,32,34,36,39,41,44,46-tetracosaene

13,18,32,37-tetraphenyl-39,42,44,47-tetrazanonacyclo[28.8.4.411,20.14,8.123,27.033,41.036,40.014,46.017,45]octatetraconta-1(38),2,4(48),5,7,9,11,13,15,17,19,21,23,25,27(43),28,30,32,34,36,39,41,44,46-tetracosaene (PubChem CID 177400825) has the molecular formula C68H44N4 and a molecular weight of 917.13 g/mol. Its IUPAC name is 13,18,32,37-tetraphenyl-39,42,44,47-tetrazanonacyclo[28.8.4.411,20.14,8.123,27.033,41.036,40.014,46.017,45]octatetraconta-1(38),2,4(48),5,7,9,11,13,15,17,19,21,23,25,27(43),28,30,32,34,36,39,41,44,46-tetracosaene.

Molecular Properties

Compound Name13,18,32,37-tetraphenyl-39,42,44,47-tetrazanonacyclo[28.8.4.411,20.14,8.123,27.033,41.036,40.014,46.017,45]octatetraconta-1(38),2,4(48),5,7,9,11,13,15,17,19,21,23,25,27(43),28,30,32,34,36,39,41,44,46-tetracosaene
PubChem CID177400825
Molecular FormulaC68H44N4
Molecular Weight917.13 g/mol
Exact Mass916.36
IUPAC Name13,18,32,37-tetraphenyl-39,42,44,47-tetrazanonacyclo[28.8.4.411,20.14,8.123,27.033,41.036,40.014,46.017,45]octatetraconta-1(38),2,4(48),5,7,9,11,13,15,17,19,21,23,25,27(43),28,30,32,34,36,39,41,44,46-tetracosaene
SMILESc1ccc(-c2cc3ccc4cccc(ccc5cc(-c6ccccc6)c6ccc7c(-c8ccccc8)cc(ccc8cccc(ccc9cc(-c%10ccccc%10)c%10ccc2c(n3)c%10n9)c8)nc7c6n5)c4)cc1
InChIInChI=1S/C68H44N4/c1-5-19-49(20-6-1)61-41-53-31-27-45-15-13-16-46(39-45)29-33-55-43-63(51-23-9-3-10-24-51)59-37-38-60-64(52-25-11-4-12-26-52)44-56(72-68(60)67(59)71-55)34-30-48-18-14-17-47(40-48)28-32-54-42-62(50-21-7-2-8-22-50)58-36-35-57(61)65(69-53)66(58)70-54/h1-44H/b31-27-,32-28+,33-29+,34-30-
InChIKeyMMSTYWKBGWCZNK-SURSKDNRSA-N
XLogP17.97
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.13
LogP ≤ 517.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13,18,32,37-tetraphenyl-39,42,44,47-tetrazanonacyclo[28.8.4.411,20.14,8.123,27.033,41.036,40.014,46.017,45]octatetraconta-1(38),2,4(48),5,7,9,11,13,15,17,19,21,23,25,27(43),28,30,32,34,36,39,41,44,46-tetracosaene with MolForge

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Related Compounds

2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
[9-(aminomethyl)-4,7-diphenyl-1,10-phenanthrolin-2-yl]methanamine
CID 19783563
9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
CID 59736484
2-methyl-4,7,9-triphenyl-1,10-phenanthroline
CID 58704555
2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 11375703
2,9-bis(3-ethylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 23405080
4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline
CID 22972089
2,7,9-triphenyl-4-[3-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]pyrido[3,2-h]quinazoline
CID 58049706
(9-carboxyoxy-4,7-diphenyl-1,10-phenanthrolin-2-yl) hydrogen carbonate
CID 70353159
2,9-bis(4-benzhydrylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 58401132
2,9-bis(9H-fluoren-1-yl)-4,7-diphenyl-1,10-phenanthroline
CID 69433443
3-[9-(2-hydroxy-5-phenylthiophen-3-yl)-4,7-diphenyl-1,10-phenanthrolin-2-yl]-5-phenylthiophen-2-ol;platinum
CID 135975702

Frequently Asked Questions

What is the IUPAC name of 13,18,32,37-tetraphenyl-39,42,44,47-tetrazanonacyclo[28.8.4.411,20.14,8.123,27.033,41.036,40.014,46.017,45]octatetraconta-1(38),2,4(48),5,7,9,11,13,15,17,19,21,23,25,27(43),28,30,32,34,36,39,41,44,46-tetracosaene?
The IUPAC name of 13,18,32,37-tetraphenyl-39,42,44,47-tetrazanonacyclo[28.8.4.411,20.14,8.123,27.033,41.036,40.014,46.017,45]octatetraconta-1(38),2,4(48),5,7,9,11,13,15,17,19,21,23,25,27(43),28,30,32,34,36,39,41,44,46-tetracosaene (CID 177400825) is 13,18,32,37-tetraphenyl-39,42,44,47-tetrazanonacyclo[28.8.4.411,20.14,8.123,27.033,41.036,40.014,46.017,45]octatetraconta-1(38),2,4(48),5,7,9,11,13,15,17,19,21,23,25,27(43),28,30,32,34,36,39,41,44,46-tetracosaene.
What is the SMILES notation for 13,18,32,37-tetraphenyl-39,42,44,47-tetrazanonacyclo[28.8.4.411,20.14,8.123,27.033,41.036,40.014,46.017,45]octatetraconta-1(38),2,4(48),5,7,9,11,13,15,17,19,21,23,25,27(43),28,30,32,34,36,39,41,44,46-tetracosaene?
The canonical SMILES for 13,18,32,37-tetraphenyl-39,42,44,47-tetrazanonacyclo[28.8.4.411,20.14,8.123,27.033,41.036,40.014,46.017,45]octatetraconta-1(38),2,4(48),5,7,9,11,13,15,17,19,21,23,25,27(43),28,30,32,34,36,39,41,44,46-tetracosaene is c1ccc(-c2cc3ccc4cccc(ccc5cc(-c6ccccc6)c6ccc7c(-c8ccccc8)cc(ccc8cccc(ccc9cc(-c%10ccccc%10)c%10ccc2c(n3)c%10n9)c8)nc7c6n5)c4)cc1.
What is the InChIKey of 13,18,32,37-tetraphenyl-39,42,44,47-tetrazanonacyclo[28.8.4.411,20.14,8.123,27.033,41.036,40.014,46.017,45]octatetraconta-1(38),2,4(48),5,7,9,11,13,15,17,19,21,23,25,27(43),28,30,32,34,36,39,41,44,46-tetracosaene?
The InChIKey is MMSTYWKBGWCZNK-SURSKDNRSA-N. The full InChI is InChI=1S/C68H44N4/c1-5-19-49(20-6-1)61-41-53-31-27-45-15-13-16-46(39-45)29-33-55-43-63(51-23-9-3-10-24-51)59-37-38-60-64(52-25-11-4-12-26-52)44-56(72-68(60)67(59)71-55)34-30-48-18-14-17-47(40-48)28-32-54-42-62(50-21-7-2-8-22-50)58-36-35-57(61)65(69-53)66(58)70-54/h1-44H/b31-27-,32-28+,33-29+,34-30-.
What are the key properties of 13,18,32,37-tetraphenyl-39,42,44,47-tetrazanonacyclo[28.8.4.411,20.14,8.123,27.033,41.036,40.014,46.017,45]octatetraconta-1(38),2,4(48),5,7,9,11,13,15,17,19,21,23,25,27(43),28,30,32,34,36,39,41,44,46-tetracosaene?
13,18,32,37-tetraphenyl-39,42,44,47-tetrazanonacyclo[28.8.4.411,20.14,8.123,27.033,41.036,40.014,46.017,45]octatetraconta-1(38),2,4(48),5,7,9,11,13,15,17,19,21,23,25,27(43),28,30,32,34,36,39,41,44,46-tetracosaene has a molecular weight of 917.13 g/mol, XLogP of 17.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,18,32,37-tetraphenyl-39,42,44,47-tetrazanonacyclo[28.8.4.411,20.14,8.123,27.033,41.036,40.014,46.017,45]octatetraconta-1(38),2,4(48),5,7,9,11,13,15,17,19,21,23,25,27(43),28,30,32,34,36,39,41,44,46-tetracosaene is sourced from PubChem (CID 177400825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).