5,15-bis(3,5-ditert-butylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin

C69H81BN4O2 — CID 91106933

IUPAC5,15-bis(3,5-ditert-butylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCc1cc(C)c(C2=c3ccc([nH]3)=C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([nH]3)C(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)=c3ccc([nH]3)=C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc2[nH]3)c(C)c1
InChIInChI=1S/C69H81BN4O2/c1-40-32-41(2)59(42(3)33-40)63-57-30-28-55(73-57)61(44-34-46(64(4,5)6)38-47(35-44)65(7,8)9)53-26-24-51(71-53)60(43-20-22-50(23-21-43)70-75-68(16,17)69(18,19)76-70)52-25-27-54(72-52)62(56-29-31-58(63)74-56)45-36-48(66(10,11)12)39-49(37-45)67(13,14)15/h20-39,71-74H,1-19H3
InChIKeyBBENBTJYVQKVSJ-UHFFFAOYSA-N
MW1009.24 g/mol
LogP12.72
Rot. Bonds5

About 5,15-bis(3,5-ditert-butylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin

5,15-bis(3,5-ditert-butylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 91106933) has the molecular formula C69H81BN4O2 and a molecular weight of 1009.24 g/mol. Its IUPAC name is 5,15-bis(3,5-ditert-butylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,15-bis(3,5-ditert-butylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin
PubChem CID91106933
Molecular FormulaC69H81BN4O2
Molecular Weight1009.24 g/mol
Exact Mass1008.65
IUPAC Name5,15-bis(3,5-ditert-butylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCc1cc(C)c(C2=c3ccc([nH]3)=C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([nH]3)C(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)=c3ccc([nH]3)=C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc2[nH]3)c(C)c1
InChIInChI=1S/C69H81BN4O2/c1-40-32-41(2)59(42(3)33-40)63-57-30-28-55(73-57)61(44-34-46(64(4,5)6)38-47(35-44)65(7,8)9)53-26-24-51(71-53)60(43-20-22-50(23-21-43)70-75-68(16,17)69(18,19)76-70)52-25-27-54(72-52)62(56-29-31-58(63)74-56)45-36-48(66(10,11)12)39-49(37-45)67(13,14)15/h20-39,71-74H,1-19H3
InChIKeyBBENBTJYVQKVSJ-UHFFFAOYSA-N
XLogP12.72
TPSA81.62 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.24
LogP ≤ 512.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,15-bis(3,5-ditert-butylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z,9Z)-10,20-bis(3,5-ditert-butylphenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-(2,4,6-trimethylphenyl)-1,20,21,23-tetrahydroporphyrin
CID 136598564
5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin
CID 90820703
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164738613
2-[20,34-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,25,39-tris(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102045068
2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10762705
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine
CID 68736833
4,4,5,5-tetramethyl-2-[4-(3-methylphenyl)phenyl]-1,3,2-dioxaborolane
CID 131375544
2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170671848
2-[4-(7-tert-butylpyren-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89348800
2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
CID 70913706

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(3,5-ditert-butylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,15-bis(3,5-ditert-butylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin (CID 91106933) is 5,15-bis(3,5-ditert-butylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,15-bis(3,5-ditert-butylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,15-bis(3,5-ditert-butylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin is Cc1cc(C)c(C2=c3ccc([nH]3)=C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([nH]3)C(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)=c3ccc([nH]3)=C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc2[nH]3)c(C)c1.
What is the InChIKey of 5,15-bis(3,5-ditert-butylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is BBENBTJYVQKVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H81BN4O2/c1-40-32-41(2)59(42(3)33-40)63-57-30-28-55(73-57)61(44-34-46(64(4,5)6)38-47(35-44)65(7,8)9)53-26-24-51(71-53)60(43-20-22-50(23-21-43)70-75-68(16,17)69(18,19)76-70)52-25-27-54(72-52)62(56-29-31-58(63)74-56)45-36-48(66(10,11)12)39-49(37-45)67(13,14)15/h20-39,71-74H,1-19H3.
What are the key properties of 5,15-bis(3,5-ditert-butylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin?
5,15-bis(3,5-ditert-butylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 1009.24 g/mol, XLogP of 12.72, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(3,5-ditert-butylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-20-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91106933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).