[6-(4-ethynylphenyl)-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5(28),6,8,10,12,14,16,18,20,22-dodecaen-27-yl]-difluoroborane

C45H31BF2N4O — CID 136695445

IUPAC[6-(4-ethynylphenyl)-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5(28),6,8,10,12,14,16,18,20,22-dodecaen-27-yl]-difluoroborane
SMILESC#Cc1ccc(-c2c3nc(c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc(o4)c(-c4ccc(C)cc4)c4ccc([nH]4)c4ccc2n4B(F)F)C=C3)cc1
InChIInChI=1S/C45H31BF2N4O/c1-4-29-9-15-30(16-10-29)43-36-20-17-33(49-36)34-18-21-37(50-34)44(31-11-5-27(2)6-12-31)41-25-26-42(53-41)45(32-13-7-28(3)8-14-32)38-22-19-35(51-38)39-23-24-40(43)52(39)46(47)48/h1,5-26,50-51H,2-3H3/b34-33-,39-35-,43-36-,43-40-,44-37-,44-41-,45-38-,45-42-
InChIKeyTXFFAGRGKOZUKV-JKJDHVOQSA-N
MW692.58 g/mol
LogP11.85
Rot. Bonds4

About [6-(4-ethynylphenyl)-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5(28),6,8,10,12,14,16,18,20,22-dodecaen-27-yl]-difluoroborane

[6-(4-ethynylphenyl)-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5(28),6,8,10,12,14,16,18,20,22-dodecaen-27-yl]-difluoroborane (PubChem CID 136695445) has the molecular formula C45H31BF2N4O and a molecular weight of 692.58 g/mol. Its IUPAC name is [6-(4-ethynylphenyl)-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5(28),6,8,10,12,14,16,18,20,22-dodecaen-27-yl]-difluoroborane.

Molecular Properties

Compound Name[6-(4-ethynylphenyl)-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5(28),6,8,10,12,14,16,18,20,22-dodecaen-27-yl]-difluoroborane
PubChem CID136695445
Molecular FormulaC45H31BF2N4O
Molecular Weight692.58 g/mol
Exact Mass692.26
IUPAC Name[6-(4-ethynylphenyl)-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5(28),6,8,10,12,14,16,18,20,22-dodecaen-27-yl]-difluoroborane
SMILESC#Cc1ccc(-c2c3nc(c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc(o4)c(-c4ccc(C)cc4)c4ccc([nH]4)c4ccc2n4B(F)F)C=C3)cc1
InChIInChI=1S/C45H31BF2N4O/c1-4-29-9-15-30(16-10-29)43-36-20-17-33(49-36)34-18-21-37(50-34)44(31-11-5-27(2)6-12-31)41-25-26-42(53-41)45(32-13-7-28(3)8-14-32)38-22-19-35(51-38)39-23-24-40(43)52(39)46(47)48/h1,5-26,50-51H,2-3H3/b34-33-,39-35-,43-36-,43-40-,44-37-,44-41-,45-38-,45-42-
InChIKeyTXFFAGRGKOZUKV-JKJDHVOQSA-N
XLogP11.85
TPSA62.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.58
LogP ≤ 511.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [6-(4-ethynylphenyl)-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5(28),6,8,10,12,14,16,18,20,22-dodecaen-27-yl]-difluoroborane with MolForge

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Related Compounds

4-[28-difluoroboranyl-15,20-bis(4-hexoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzoic acid
CID 136716479
24,26-dimethyl-6,15,20-tris(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene
CID 132530319
6-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl]-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene
CID 136814351
6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene
CID 10770836
6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene
CID 136674648
nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 175753387
23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin
CID 11125302
4-[15,20-bis(4-methoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzonitrile
CID 136819136
6-(4-bromophenyl)-11,16-diphenyl-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene
CID 136857652
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
6-(4-bromophenyl)-16-(4-methylphenyl)-11-(1H-pyrrol-2-yl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene
CID 136845890
2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
CID 25136744

Frequently Asked Questions

What is the IUPAC name of [6-(4-ethynylphenyl)-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5(28),6,8,10,12,14,16,18,20,22-dodecaen-27-yl]-difluoroborane?
The IUPAC name of [6-(4-ethynylphenyl)-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5(28),6,8,10,12,14,16,18,20,22-dodecaen-27-yl]-difluoroborane (CID 136695445) is [6-(4-ethynylphenyl)-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5(28),6,8,10,12,14,16,18,20,22-dodecaen-27-yl]-difluoroborane.
What is the SMILES notation for [6-(4-ethynylphenyl)-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5(28),6,8,10,12,14,16,18,20,22-dodecaen-27-yl]-difluoroborane?
The canonical SMILES for [6-(4-ethynylphenyl)-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5(28),6,8,10,12,14,16,18,20,22-dodecaen-27-yl]-difluoroborane is C#Cc1ccc(-c2c3nc(c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc(o4)c(-c4ccc(C)cc4)c4ccc([nH]4)c4ccc2n4B(F)F)C=C3)cc1.
What is the InChIKey of [6-(4-ethynylphenyl)-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5(28),6,8,10,12,14,16,18,20,22-dodecaen-27-yl]-difluoroborane?
The InChIKey is TXFFAGRGKOZUKV-JKJDHVOQSA-N. The full InChI is InChI=1S/C45H31BF2N4O/c1-4-29-9-15-30(16-10-29)43-36-20-17-33(49-36)34-18-21-37(50-34)44(31-11-5-27(2)6-12-31)41-25-26-42(53-41)45(32-13-7-28(3)8-14-32)38-22-19-35(51-38)39-23-24-40(43)52(39)46(47)48/h1,5-26,50-51H,2-3H3/b34-33-,39-35-,43-36-,43-40-,44-37-,44-41-,45-38-,45-42-.
What are the key properties of [6-(4-ethynylphenyl)-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5(28),6,8,10,12,14,16,18,20,22-dodecaen-27-yl]-difluoroborane?
[6-(4-ethynylphenyl)-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5(28),6,8,10,12,14,16,18,20,22-dodecaen-27-yl]-difluoroborane has a molecular weight of 692.58 g/mol, XLogP of 11.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-ethynylphenyl)-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5(28),6,8,10,12,14,16,18,20,22-dodecaen-27-yl]-difluoroborane is sourced from PubChem (CID 136695445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).