(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

C131H217BF2N2O8 — CID 177434050

IUPAC(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
SMILESCCCCCCCCCCCCCCCCOc1cc2c(c(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC)C1C=C(C(=O)/C=C(\OB(F)F)C3=CC4c5c(cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c5OCCCCCCCCCCCCCCCC)-c5ccccc5C4N3)NC1c1ccccc1-2
InChIInChI=1S/C131H217BF2N2O8/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-89-99-138-122-107-114-110-95-85-87-97-112(110)126-116(124(114)130(142-103-93-83-77-71-65-59-53-47-41-35-29-23-17-11-5)128(122)140-101-91-81-75-69-63-57-51-45-39-33-27-21-15-9-3)105-118(135-126)120(137)109-121(144-132(133)134)119-106-117-125-115(111-96-86-88-98-113(111)127(117)136-119)108-123(139-100-90-80-74-68-62-56-50-44-38-32-26-20-14-8-2)129(141-102-92-82-76-70-64-58-52-46-40-34-28-22-16-10-4)131(125)143-104-94-84-78-72-66-60-54-48-42-36-30-24-18-12-6/h85-88,95-98,105-109,116-117,126-127,135-136H,7-84,89-94,99-104H2,1-6H3/b121-109-
InChIKeyLLAHKKFIMHBBIP-AYJBUWCASA-N
MW1996.99 g/mol
LogP42.53
Rot. Bonds101

About (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

(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 (PubChem CID 177434050) has the molecular formula C131H217BF2N2O8 and a molecular weight of 1996.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177434050
Molecular FormulaC131H217BF2N2O8
Molecular Weight1996.99 g/mol
Exact Mass1995.67
IUPAC Name(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
SMILESCCCCCCCCCCCCCCCCOc1cc2c(c(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC)C1C=C(C(=O)/C=C(\OB(F)F)C3=CC4c5c(cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c5OCCCCCCCCCCCCCCCC)-c5ccccc5C4N3)NC1c1ccccc1-2
InChIInChI=1S/C131H217BF2N2O8/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-89-99-138-122-107-114-110-95-85-87-97-112(110)126-116(124(114)130(142-103-93-83-77-71-65-59-53-47-41-35-29-23-17-11-5)128(122)140-101-91-81-75-69-63-57-51-45-39-33-27-21-15-9-3)105-118(135-126)120(137)109-121(144-132(133)134)119-106-117-125-115(111-96-86-88-98-113(111)127(117)136-119)108-123(139-100-90-80-74-68-62-56-50-44-38-32-26-20-14-8-2)129(141-102-92-82-76-70-64-58-52-46-40-34-28-22-16-10-4)131(125)143-104-94-84-78-72-66-60-54-48-42-36-30-24-18-12-6/h85-88,95-98,105-109,116-117,126-127,135-136H,7-84,89-94,99-104H2,1-6H3/b121-109-
InChIKeyLLAHKKFIMHBBIP-AYJBUWCASA-N
XLogP42.53
TPSA105.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds101
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001996.99
LogP ≤ 542.53
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-tridodecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one
CID 177498736
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-trihexadecoxy-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-trihexadecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one (CID 177434050) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCCCCCCCCOc1cc2c(c(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC)C1C=C(C(=O)/C=C(\OB(F)F)C3=CC4c5c(cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c5OCCCCCCCCCCCCCCCC)-c5ccccc5C4N3)NC1c1ccccc1-2.
What is the InChIKey of (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?
The InChIKey is LLAHKKFIMHBBIP-AYJBUWCASA-N. The full InChI is InChI=1S/C131H217BF2N2O8/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-89-99-138-122-107-114-110-95-85-87-97-112(110)126-116(124(114)130(142-103-93-83-77-71-65-59-53-47-41-35-29-23-17-11-5)128(122)140-101-91-81-75-69-63-57-51-45-39-33-27-21-15-9-3)105-118(135-126)120(137)109-121(144-132(133)134)119-106-117-125-115(111-96-86-88-98-113(111)127(117)136-119)108-123(139-100-90-80-74-68-62-56-50-44-38-32-26-20-14-8-2)129(141-102-92-82-76-70-64-58-52-46-40-34-28-22-16-10-4)131(125)143-104-94-84-78-72-66-60-54-48-42-36-30-24-18-12-6/h85-88,95-98,105-109,116-117,126-127,135-136H,7-84,89-94,99-104H2,1-6H3/b121-109-.
What are the key properties of (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?
(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 has a molecular weight of 1996.99 g/mol, XLogP of 42.53, 101 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-trihexadecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 177434050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).