3-[15-(9,9-dimethylfluoren-2-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl]-15-(9-phenylcarbazol-3-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene

C105H99N7O12 — CID 152892720

IUPAC3-[15-(9,9-dimethylfluoren-2-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl]-15-(9-phenylcarbazol-3-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene
SMILESCC1(C)c2ccccc2-c2ccc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6c(-c7cc8ccc7-c7ccc9ccc%10ccc(nc%10c9n7)-c7ccc(cc7)OCCOCCOCCN(c7ccc9c(c7)c7ccccc7n9-c7ccccc7)CCOCCOCCO8)cc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)cc21
InChIInChI=1S/C105H99N7O12/c1-105(2)93-14-8-6-12-85(93)86-38-28-80(69-94(86)105)111-46-50-115-53-57-118-61-65-122-82-32-20-73(21-33-82)96-41-26-77-24-37-89-91(71-98(109-104(89)103(77)107-96)74-22-34-83(35-23-74)123-66-62-119-58-54-116-51-47-111)90-70-84-36-39-87(90)97-42-27-76-17-16-75-25-40-95(106-101(75)102(76)108-97)72-18-30-81(31-19-72)121-64-60-117-56-52-113-48-44-110(45-49-114-55-59-120-63-67-124-84)79-29-43-100-92(68-79)88-13-7-9-15-99(88)112(100)78-10-4-3-5-11-78/h3-43,68-71H,44-67H2,1-2H3
InChIKeyUDTHGDNNHNLKEL-UHFFFAOYSA-N
MW1650.98 g/mol
LogP20.31
Rot. Bonds4

About 3-[15-(9,9-dimethylfluoren-2-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl]-15-(9-phenylcarbazol-3-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene

3-[15-(9,9-dimethylfluoren-2-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl]-15-(9-phenylcarbazol-3-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene (PubChem CID 152892720) has the molecular formula C105H99N7O12 and a molecular weight of 1650.98 g/mol. Its IUPAC name is 3-[15-(9,9-dimethylfluoren-2-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl]-15-(9-phenylcarbazol-3-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene.

Molecular Properties

Compound Name3-[15-(9,9-dimethylfluoren-2-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl]-15-(9-phenylcarbazol-3-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene
PubChem CID152892720
Molecular FormulaC105H99N7O12
Molecular Weight1650.98 g/mol
Exact Mass1649.74
IUPAC Name3-[15-(9,9-dimethylfluoren-2-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl]-15-(9-phenylcarbazol-3-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene
SMILESCC1(C)c2ccccc2-c2ccc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6c(-c7cc8ccc7-c7ccc9ccc%10ccc(nc%10c9n7)-c7ccc(cc7)OCCOCCOCCN(c7ccc9c(c7)c7ccccc7n9-c7ccccc7)CCOCCOCCO8)cc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)cc21
InChIInChI=1S/C105H99N7O12/c1-105(2)93-14-8-6-12-85(93)86-38-28-80(69-94(86)105)111-46-50-115-53-57-118-61-65-122-82-32-20-73(21-33-82)96-41-26-77-24-37-89-91(71-98(109-104(89)103(77)107-96)74-22-34-83(35-23-74)123-66-62-119-58-54-116-51-47-111)90-70-84-36-39-87(90)97-42-27-76-17-16-75-25-40-95(106-101(75)102(76)108-97)72-18-30-81(31-19-72)121-64-60-117-56-52-113-48-44-110(45-49-114-55-59-120-63-67-124-84)79-29-43-100-92(68-79)88-13-7-9-15-99(88)112(100)78-10-4-3-5-11-78/h3-43,68-71H,44-67H2,1-2H3
InChIKeyUDTHGDNNHNLKEL-UHFFFAOYSA-N
XLogP20.31
TPSA173.73 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds4
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001650.98
LogP ≤ 520.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[15-(9,9-dimethylfluoren-2-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl]-15-(9-phenylcarbazol-3-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[15-(9,9-dimethylfluoren-2-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl]-15-(9-phenylcarbazol-3-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene?
The IUPAC name of 3-[15-(9,9-dimethylfluoren-2-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl]-15-(9-phenylcarbazol-3-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene (CID 152892720) is 3-[15-(9,9-dimethylfluoren-2-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl]-15-(9-phenylcarbazol-3-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene.
What is the SMILES notation for 3-[15-(9,9-dimethylfluoren-2-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl]-15-(9-phenylcarbazol-3-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene?
The canonical SMILES for 3-[15-(9,9-dimethylfluoren-2-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl]-15-(9-phenylcarbazol-3-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene is CC1(C)c2ccccc2-c2ccc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6c(-c7cc8ccc7-c7ccc9ccc%10ccc(nc%10c9n7)-c7ccc(cc7)OCCOCCOCCN(c7ccc9c(c7)c7ccccc7n9-c7ccccc7)CCOCCOCCO8)cc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)cc21.
What is the InChIKey of 3-[15-(9,9-dimethylfluoren-2-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl]-15-(9-phenylcarbazol-3-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene?
The InChIKey is UDTHGDNNHNLKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H99N7O12/c1-105(2)93-14-8-6-12-85(93)86-38-28-80(69-94(86)105)111-46-50-115-53-57-118-61-65-122-82-32-20-73(21-33-82)96-41-26-77-24-37-89-91(71-98(109-104(89)103(77)107-96)74-22-34-83(35-23-74)123-66-62-119-58-54-116-51-47-111)90-70-84-36-39-87(90)97-42-27-76-17-16-75-25-40-95(106-101(75)102(76)108-97)72-18-30-81(31-19-72)121-64-60-117-56-52-113-48-44-110(45-49-114-55-59-120-63-67-124-84)79-29-43-100-92(68-79)88-13-7-9-15-99(88)112(100)78-10-4-3-5-11-78/h3-43,68-71H,44-67H2,1-2H3.
What are the key properties of 3-[15-(9,9-dimethylfluoren-2-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl]-15-(9-phenylcarbazol-3-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene?
3-[15-(9,9-dimethylfluoren-2-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl]-15-(9-phenylcarbazol-3-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene has a molecular weight of 1650.98 g/mol, XLogP of 20.31, 4 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[15-(9,9-dimethylfluoren-2-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl]-15-(9-phenylcarbazol-3-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene is sourced from PubChem (CID 152892720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).