18-methylspiro[15,21-dioxa-8,18,28,33,34-pentazapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene-2,9'-fluorene]

C40H35N5O2 — CID 102307451

IUPAC18-methylspiro[15,21-dioxa-8,18,28,33,34-pentazapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene-2,9'-fluorene]
SMILESCN1CCOc2ccccc2/N=C\c2ccc([nH]2)C2(c3ccc([nH]3)/C=N\c3ccccc3OCC1)c1ccccc1-c1ccccc12
InChIInChI=1S/C40H35N5O2/c1-45-22-24-46-36-16-8-6-14-34(36)41-26-28-18-20-38(43-28)40(32-12-4-2-10-30(32)31-11-3-5-13-33(31)40)39-21-19-29(44-39)27-42-35-15-7-9-17-37(35)47-25-23-45/h2-21,26-27,43-44H,22-25H2,1H3/b41-26-,42-27-
InChIKeyDGFHYFVWQXWYBV-FUBLEMTLSA-N
MW617.75 g/mol
LogP7.91
Rot. Bonds

About 18-methylspiro[15,21-dioxa-8,18,28,33,34-pentazapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene-2,9'-fluorene]

18-methylspiro[15,21-dioxa-8,18,28,33,34-pentazapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene-2,9'-fluorene] (PubChem CID 102307451) has the molecular formula C40H35N5O2 and a molecular weight of 617.75 g/mol. Its IUPAC name is 18-methylspiro[15,21-dioxa-8,18,28,33,34-pentazapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene-2,9'-fluorene].

Molecular Properties

Compound Name18-methylspiro[15,21-dioxa-8,18,28,33,34-pentazapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene-2,9'-fluorene]
PubChem CID102307451
Molecular FormulaC40H35N5O2
Molecular Weight617.75 g/mol
Exact Mass617.28
IUPAC Name18-methylspiro[15,21-dioxa-8,18,28,33,34-pentazapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene-2,9'-fluorene]
SMILESCN1CCOc2ccccc2/N=C\c2ccc([nH]2)C2(c3ccc([nH]3)/C=N\c3ccccc3OCC1)c1ccccc1-c1ccccc12
InChIInChI=1S/C40H35N5O2/c1-45-22-24-46-36-16-8-6-14-34(36)41-26-28-18-20-38(43-28)40(32-12-4-2-10-30(32)31-11-3-5-13-33(31)40)39-21-19-29(44-39)27-42-35-15-7-9-17-37(35)47-25-23-45/h2-21,26-27,43-44H,22-25H2,1H3/b41-26-,42-27-
InChIKeyDGFHYFVWQXWYBV-FUBLEMTLSA-N
XLogP7.91
TPSA78.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 18-methylspiro[15,21-dioxa-8,18,28,33,34-pentazapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene-2,9'-fluorene] with MolForge

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Related Compounds

2,2-Diethyl-15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene
CID 102307449
18-Methylspiro[15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene-2,9'-fluorene];palladium(2+)
CID 139159026
Bis(cobalt(2+));2,2,34,34-tetraethyl-18,50-dimethyl-15,21,47,53-tetraoxa-8,18,28,40,50,60-hexaza-65,66,67,68-tetrazanidanonacyclo[60.2.1.13,6.130,33.135,38.09,14.022,27.041,46.054,59]octahexaconta-1(64),3,5,7,9,11,13,22,24,26,28,30,32,35,37,39,41,43,45,54,56,58,60,62-tetracosaene
CID 139159035
Oxidanium;benzene;cobalt(2+);18-methylspiro[15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene-2,9'-fluorene]
CID 168347852
N,N-dimethyl-3-[4-[10,15,20-tris[4-[3-(dimethylamino)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propan-1-amine
CID 172044681
1'-(2-Phenoxyethyl)spiro[2,3,4,9-tetrahydrocarbazole-1,3'-pyrrolidine]
CID 60058633
Trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 90718604
3-[4-[10,15-Bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-triethylazanium
CID 90747223
3-[4-[15-(4-Methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium
CID 90778541
3-[4-[10,15-bis[4-[3-(diethylamino)propoxy]phenyl]-20-(4-dodecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 90808966
Decyl-[3-[4-[15-[4-[3-[3-(dimethylamino)propyl-dimethylazaniumyl]propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-dimethylazanium
CID 90813493
2-[4-[10-(4-decoxyphenyl)-15,20-bis[4-[2-(dimethylamino)ethoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]-N,N-dimethylethanamine
CID 90827452

Frequently Asked Questions

What is the IUPAC name of 18-methylspiro[15,21-dioxa-8,18,28,33,34-pentazapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene-2,9'-fluorene]?
The IUPAC name of 18-methylspiro[15,21-dioxa-8,18,28,33,34-pentazapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene-2,9'-fluorene] (CID 102307451) is 18-methylspiro[15,21-dioxa-8,18,28,33,34-pentazapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene-2,9'-fluorene].
What is the SMILES notation for 18-methylspiro[15,21-dioxa-8,18,28,33,34-pentazapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene-2,9'-fluorene]?
The canonical SMILES for 18-methylspiro[15,21-dioxa-8,18,28,33,34-pentazapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene-2,9'-fluorene] is CN1CCOc2ccccc2/N=C\c2ccc([nH]2)C2(c3ccc([nH]3)/C=N\c3ccccc3OCC1)c1ccccc1-c1ccccc12.
What is the InChIKey of 18-methylspiro[15,21-dioxa-8,18,28,33,34-pentazapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene-2,9'-fluorene]?
The InChIKey is DGFHYFVWQXWYBV-FUBLEMTLSA-N. The full InChI is InChI=1S/C40H35N5O2/c1-45-22-24-46-36-16-8-6-14-34(36)41-26-28-18-20-38(43-28)40(32-12-4-2-10-30(32)31-11-3-5-13-33(31)40)39-21-19-29(44-39)27-42-35-15-7-9-17-37(35)47-25-23-45/h2-21,26-27,43-44H,22-25H2,1H3/b41-26-,42-27-.
What are the key properties of 18-methylspiro[15,21-dioxa-8,18,28,33,34-pentazapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene-2,9'-fluorene]?
18-methylspiro[15,21-dioxa-8,18,28,33,34-pentazapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene-2,9'-fluorene] has a molecular weight of 617.75 g/mol, XLogP of 7.91, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methylspiro[15,21-dioxa-8,18,28,33,34-pentazapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene-2,9'-fluorene] is sourced from PubChem (CID 102307451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).