N,N-dimethyl-4-[4-[10-[4-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]aniline

C66H63N5 — CID 177412435

IUPACN,N-dimethyl-4-[4-[10-[4-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]aniline
SMILESCCC1=C(CC)c2cc3[nH]c(cc4[nH]c(c(C#CC#Cc5c6ccccc6c(C#CC#Cc6ccc(N(C)C)cc6)c6ccccc56)c5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC
InChIInChI=1S/C66H63N5/c1-11-44-46(13-3)61-40-63-48(15-5)50(17-7)65(69-63)58(66-51(18-8)49(16-6)64(70-66)41-62-47(14-4)45(12-2)60(68-62)39-59(44)67-61)34-26-25-33-57-55-31-23-21-29-53(55)52(54-30-22-24-32-56(54)57)28-20-19-27-42-35-37-43(38-36-42)71(9)10/h21-24,29-32,35-41,67,69H,11-18H2,1-10H3/b59-39-,60-39-,61-40-,62-41-,63-40-,64-41-,65-58-,66-58-
InChIKeyBRIIRHSNGSPAHI-VJXXPVCASA-N
MW926.26 g/mol
LogP15.20
Rot. Bonds9

About N,N-dimethyl-4-[4-[10-[4-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]aniline

N,N-dimethyl-4-[4-[10-[4-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]aniline (PubChem CID 177412435) has the molecular formula C66H63N5 and a molecular weight of 926.26 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-[10-[4-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-[10-[4-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]aniline
PubChem CID177412435
Molecular FormulaC66H63N5
Molecular Weight926.26 g/mol
Exact Mass925.51
IUPAC NameN,N-dimethyl-4-[4-[10-[4-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]aniline
SMILESCCC1=C(CC)c2cc3[nH]c(cc4[nH]c(c(C#CC#Cc5c6ccccc6c(C#CC#Cc6ccc(N(C)C)cc6)c6ccccc56)c5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC
InChIInChI=1S/C66H63N5/c1-11-44-46(13-3)61-40-63-48(15-5)50(17-7)65(69-63)58(66-51(18-8)49(16-6)64(70-66)41-62-47(14-4)45(12-2)60(68-62)39-59(44)67-61)34-26-25-33-57-55-31-23-21-29-53(55)52(54-30-22-24-32-56(54)57)28-20-19-27-42-35-37-43(38-36-42)71(9)10/h21-24,29-32,35-41,67,69H,11-18H2,1-10H3/b59-39-,60-39-,61-40-,62-41-,63-40-,64-41-,65-58-,66-58-
InChIKeyBRIIRHSNGSPAHI-VJXXPVCASA-N
XLogP15.20
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.26
LogP ≤ 515.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-4-[4-[10-[4-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]aniline with MolForge

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Related Compounds

2,3,7,8,12,13,17,18-octaethyl-10-[4-[10-(4-pyridin-4-ylbuta-1,3-diynyl)anthracen-9-yl]buta-1,3-diynyl]-21,22-dihydroporphyrin
CID 177491454
2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin
CID 177485733
2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin
CID 102322582
(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-5-[4-[(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,23,24-tetrahydroporphyrin-5-yl]buta-1,3-diynyl]-2,3,22,24-tetrahydroporphyrin
CID 177423611
2,3,7,8,12,13,17,18-octaethyl-5-phenanthren-9-yl-21,23-dihydroporphyrin
CID 136824566
copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
CID 135742550
2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin
CID 100952744
4,5,11,12,16,17,23,24-octaethyl-25,26,27,28-tetrazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,19,21,23-tridecaene
CID 14775595
10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
CID 177460063
2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin
CID 14134958
2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one
CID 173381578
2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin
CID 173483215

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4-[10-[4-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]aniline?
The IUPAC name of N,N-dimethyl-4-[4-[10-[4-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]aniline (CID 177412435) is N,N-dimethyl-4-[4-[10-[4-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[4-[10-[4-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[4-[10-[4-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]aniline is CCC1=C(CC)c2cc3[nH]c(cc4[nH]c(c(C#CC#Cc5c6ccccc6c(C#CC#Cc6ccc(N(C)C)cc6)c6ccccc56)c5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC.
What is the InChIKey of N,N-dimethyl-4-[4-[10-[4-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]aniline?
The InChIKey is BRIIRHSNGSPAHI-VJXXPVCASA-N. The full InChI is InChI=1S/C66H63N5/c1-11-44-46(13-3)61-40-63-48(15-5)50(17-7)65(69-63)58(66-51(18-8)49(16-6)64(70-66)41-62-47(14-4)45(12-2)60(68-62)39-59(44)67-61)34-26-25-33-57-55-31-23-21-29-53(55)52(54-30-22-24-32-56(54)57)28-20-19-27-42-35-37-43(38-36-42)71(9)10/h21-24,29-32,35-41,67,69H,11-18H2,1-10H3/b59-39-,60-39-,61-40-,62-41-,63-40-,64-41-,65-58-,66-58-.
What are the key properties of N,N-dimethyl-4-[4-[10-[4-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]aniline?
N,N-dimethyl-4-[4-[10-[4-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]aniline has a molecular weight of 926.26 g/mol, XLogP of 15.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-[10-[4-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]aniline is sourced from PubChem (CID 177412435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).