(Z)-3-difluoroboranyloxy-1,3-bis(4,5,6-tridodecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one

C107H169BF2N2O8 — CID 177498736

IUPAC(Z)-3-difluoroboranyloxy-1,3-bis(4,5,6-tridodecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one
SMILESCCCCCCCCCCCCOc1cc2c(c(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC)C1C=C(C(=O)/C=C(\OB(F)F)C3=CC4c5c(cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5OCCCCCCCCCCCC)-c5ccccc5C4N3)NC1c1ccccc1-2
InChIInChI=1S/C107H169BF2N2O8/c1-7-13-19-25-31-37-43-49-55-65-75-114-98-83-90-86-71-61-63-73-88(86)102-92(100(90)106(118-79-69-59-53-47-41-35-29-23-17-11-5)104(98)116-77-67-57-51-45-39-33-27-21-15-9-3)81-94(111-102)96(113)85-97(120-108(109)110)95-82-93-101-91(87-72-62-64-74-89(87)103(93)112-95)84-99(115-76-66-56-50-44-38-32-26-20-14-8-2)105(117-78-68-58-52-46-40-34-28-22-16-10-4)107(101)119-80-70-60-54-48-42-36-30-24-18-12-6/h61-64,71-74,81-85,92-93,102-103,111-112H,7-60,65-70,75-80H2,1-6H3/b97-85-
InChIKeyXTUXWKFHMOPAHF-JEQXAGPJSA-N
MW1660.34 g/mol
LogP33.16
Rot. Bonds77

About (Z)-3-difluoroboranyloxy-1,3-bis(4,5,6-tridodecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one

(Z)-3-difluoroboranyloxy-1,3-bis(4,5,6-tridodecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one (PubChem CID 177498736) has the molecular formula C107H169BF2N2O8 and a molecular weight of 1660.34 g/mol. Its IUPAC name is (Z)-3-difluoroboranyloxy-1,3-bis(4,5,6-tridodecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-difluoroboranyloxy-1,3-bis(4,5,6-tridodecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one
PubChem CID177498736
Molecular FormulaC107H169BF2N2O8
Molecular Weight1660.34 g/mol
Exact Mass1659.29
IUPAC Name(Z)-3-difluoroboranyloxy-1,3-bis(4,5,6-tridodecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one
SMILESCCCCCCCCCCCCOc1cc2c(c(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC)C1C=C(C(=O)/C=C(\OB(F)F)C3=CC4c5c(cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5OCCCCCCCCCCCC)-c5ccccc5C4N3)NC1c1ccccc1-2
InChIInChI=1S/C107H169BF2N2O8/c1-7-13-19-25-31-37-43-49-55-65-75-114-98-83-90-86-71-61-63-73-88(86)102-92(100(90)106(118-79-69-59-53-47-41-35-29-23-17-11-5)104(98)116-77-67-57-51-45-39-33-27-21-15-9-3)81-94(111-102)96(113)85-97(120-108(109)110)95-82-93-101-91(87-72-62-64-74-89(87)103(93)112-95)84-99(115-76-66-56-50-44-38-32-26-20-14-8-2)105(117-78-68-58-52-46-40-34-28-22-16-10-4)107(101)119-80-70-60-54-48-42-36-30-24-18-12-6/h61-64,71-74,81-85,92-93,102-103,111-112H,7-60,65-70,75-80H2,1-6H3/b97-85-
InChIKeyXTUXWKFHMOPAHF-JEQXAGPJSA-N
XLogP33.16
TPSA105.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds77
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001660.34
LogP ≤ 533.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-difluoroboranyloxy-1,3-bis(4,5,6-trihexadecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one
CID 177434050
2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene
CID 101153566
(3,6,7,10,11-pentapentoxytriphenylen-2-yl) 4-(9H-fluoren-9-yl)butanoate
CID 101153563
(Z)-1,3-bis[3,4-diethyl-5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one
CID 132568058
(Z)-1-[3,4-diethyl-5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]-3-[5-[4-[2-[4-[5-[(E)-3-[3,4-diethyl-5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-3,4-diethyl-1H-pyrrol-2-yl]phenyl]ethynyl]phenyl]-3,4-diethyl-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one
CID 177392532
(E)-1-[4,5-bis(2,5-dimethylthiophen-3-yl)thiophen-2-yl]-3-difluoroboranyloxy-3-(3,4,5-trihexadecoxyphenyl)prop-2-en-1-one
CID 177434756
(Z)-3-difluoroboranyloxy-3-[5-(3-octoxyphenyl)-1H-pyrrol-2-yl]-1-[5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1H-pyrrol-2-yl]prop-2-en-1-one
CID 101478727
(Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one
CID 102196597
9-(9H-fluoren-9-yl)-2,3,6,7-tetraoctoxy-9H-fluorene
CID 102164450
(Z)-1,3-bis[3,4-diethyl-5-[1-(3,4,5-tridodecoxyphenyl)triazol-4-yl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one
CID 177414875
methyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate
CID 10452745
3,4-dihexoxynaphthalen-1-ol
CID 19873008

Frequently Asked Questions

What is the IUPAC name of (Z)-3-difluoroboranyloxy-1,3-bis(4,5,6-tridodecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-difluoroboranyloxy-1,3-bis(4,5,6-tridodecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one (CID 177498736) is (Z)-3-difluoroboranyloxy-1,3-bis(4,5,6-tridodecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-difluoroboranyloxy-1,3-bis(4,5,6-tridodecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-difluoroboranyloxy-1,3-bis(4,5,6-tridodecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one is CCCCCCCCCCCCOc1cc2c(c(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC)C1C=C(C(=O)/C=C(\OB(F)F)C3=CC4c5c(cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5OCCCCCCCCCCCC)-c5ccccc5C4N3)NC1c1ccccc1-2.
What is the InChIKey of (Z)-3-difluoroboranyloxy-1,3-bis(4,5,6-tridodecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is XTUXWKFHMOPAHF-JEQXAGPJSA-N. The full InChI is InChI=1S/C107H169BF2N2O8/c1-7-13-19-25-31-37-43-49-55-65-75-114-98-83-90-86-71-61-63-73-88(86)102-92(100(90)106(118-79-69-59-53-47-41-35-29-23-17-11-5)104(98)116-77-67-57-51-45-39-33-27-21-15-9-3)81-94(111-102)96(113)85-97(120-108(109)110)95-82-93-101-91(87-72-62-64-74-89(87)103(93)112-95)84-99(115-76-66-56-50-44-38-32-26-20-14-8-2)105(117-78-68-58-52-46-40-34-28-22-16-10-4)107(101)119-80-70-60-54-48-42-36-30-24-18-12-6/h61-64,71-74,81-85,92-93,102-103,111-112H,7-60,65-70,75-80H2,1-6H3/b97-85-.
What are the key properties of (Z)-3-difluoroboranyloxy-1,3-bis(4,5,6-tridodecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one?
(Z)-3-difluoroboranyloxy-1,3-bis(4,5,6-tridodecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 1660.34 g/mol, XLogP of 33.16, 77 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-difluoroboranyloxy-1,3-bis(4,5,6-tridodecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 177498736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).