4'-[4-[7-[8-[10-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthen-2-yl]-9,9-dimethylxanthen-1-yl]-5-(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene]

C133H94N2O4 — CID 155334103

IUPAC4'-[4-[7-[8-[10-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthen-2-yl]-9,9-dimethylxanthen-1-yl]-5-(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene]
SMILESCCN1c2ccccc2C2(c3ccccc3-c3c(-c4c5cccc(-c6cccc7c6C(C)(C)c6ccccc6O7)c5cc5c(-c6cccc7c6C(C)(C)c6cc(-c8ccc9c(c8)C(C)(C)c8c(cccc8-c8cccc%10c(-c%11ccc%12c%13ccccc%13n%13c%14ccccc%14c%11c%12%13)c%11cccc(-c%12cccc%13c%12C(C)(C)c%12ccccc%12O%13)c%11cc8%10)O9)ccc6O7)cccc45)cccc32)c2ccccc21
InChIInChI=1S/C133H94N2O4/c1-10-134-110-58-21-15-51-101(110)133(102-52-16-22-59-111(102)134)100-50-14-11-35-92(100)122-94(49-29-55-105(122)133)120-83-41-25-37-78(87-45-30-62-116-124(87)129(2,3)103-53-17-23-60-112(103)136-116)96(83)74-97-80(39-26-42-84(97)120)89-47-32-64-118-126(89)131(6,7)106-72-76(66-70-114(106)138-118)77-67-71-115-107(73-77)132(8,9)127-90(48-33-65-119(127)139-115)81-40-28-44-86-99(81)75-98-79(88-46-31-63-117-125(88)130(4,5)104-54-18-24-61-113(104)137-117)38-27-43-85(98)121(86)95-69-68-91-82-34-12-19-56-108(82)135-109-57-20-13-36-93(109)123(95)128(91)135/h11-75H,10H2,1-9H3
InChIKeyBSLROKCRIIMUMI-UHFFFAOYSA-N
MW1784.22 g/mol
LogP35.68
Rot. Bonds8

About 4'-[4-[7-[8-[10-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthen-2-yl]-9,9-dimethylxanthen-1-yl]-5-(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene]

4'-[4-[7-[8-[10-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthen-2-yl]-9,9-dimethylxanthen-1-yl]-5-(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene] (PubChem CID 155334103) has the molecular formula C133H94N2O4 and a molecular weight of 1784.22 g/mol. Its IUPAC name is 4'-[4-[7-[8-[10-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthen-2-yl]-9,9-dimethylxanthen-1-yl]-5-(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene].

Molecular Properties

Compound Name4'-[4-[7-[8-[10-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthen-2-yl]-9,9-dimethylxanthen-1-yl]-5-(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene]
PubChem CID155334103
Molecular FormulaC133H94N2O4
Molecular Weight1784.22 g/mol
Exact Mass1782.72
IUPAC Name4'-[4-[7-[8-[10-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthen-2-yl]-9,9-dimethylxanthen-1-yl]-5-(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene]
SMILESCCN1c2ccccc2C2(c3ccccc3-c3c(-c4c5cccc(-c6cccc7c6C(C)(C)c6ccccc6O7)c5cc5c(-c6cccc7c6C(C)(C)c6cc(-c8ccc9c(c8)C(C)(C)c8c(cccc8-c8cccc%10c(-c%11ccc%12c%13ccccc%13n%13c%14ccccc%14c%11c%12%13)c%11cccc(-c%12cccc%13c%12C(C)(C)c%12ccccc%12O%13)c%11cc8%10)O9)ccc6O7)cccc45)cccc32)c2ccccc21
InChIInChI=1S/C133H94N2O4/c1-10-134-110-58-21-15-51-101(110)133(102-52-16-22-59-111(102)134)100-50-14-11-35-92(100)122-94(49-29-55-105(122)133)120-83-41-25-37-78(87-45-30-62-116-124(87)129(2,3)103-53-17-23-60-112(103)136-116)96(83)74-97-80(39-26-42-84(97)120)89-47-32-64-118-126(89)131(6,7)106-72-76(66-70-114(106)138-118)77-67-71-115-107(73-77)132(8,9)127-90(48-33-65-119(127)139-115)81-40-28-44-86-99(81)75-98-79(88-46-31-63-117-125(88)130(4,5)104-54-18-24-61-113(104)137-117)38-27-43-85(98)121(86)95-69-68-91-82-34-12-19-56-108(82)135-109-57-20-13-36-93(109)123(95)128(91)135/h11-75H,10H2,1-9H3
InChIKeyBSLROKCRIIMUMI-UHFFFAOYSA-N
XLogP35.68
TPSA44.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms139
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001784.22
LogP ≤ 535.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4'-[4-[7-[8-[10-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthen-2-yl]-9,9-dimethylxanthen-1-yl]-5-(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4'-[4-[7-[8-[10-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthen-2-yl]-9,9-dimethylxanthen-1-yl]-5-(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene]?
The IUPAC name of 4'-[4-[7-[8-[10-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthen-2-yl]-9,9-dimethylxanthen-1-yl]-5-(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene] (CID 155334103) is 4'-[4-[7-[8-[10-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthen-2-yl]-9,9-dimethylxanthen-1-yl]-5-(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene].
What is the SMILES notation for 4'-[4-[7-[8-[10-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthen-2-yl]-9,9-dimethylxanthen-1-yl]-5-(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene]?
The canonical SMILES for 4'-[4-[7-[8-[10-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthen-2-yl]-9,9-dimethylxanthen-1-yl]-5-(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene] is CCN1c2ccccc2C2(c3ccccc3-c3c(-c4c5cccc(-c6cccc7c6C(C)(C)c6ccccc6O7)c5cc5c(-c6cccc7c6C(C)(C)c6cc(-c8ccc9c(c8)C(C)(C)c8c(cccc8-c8cccc%10c(-c%11ccc%12c%13ccccc%13n%13c%14ccccc%14c%11c%12%13)c%11cccc(-c%12cccc%13c%12C(C)(C)c%12ccccc%12O%13)c%11cc8%10)O9)ccc6O7)cccc45)cccc32)c2ccccc21.
What is the InChIKey of 4'-[4-[7-[8-[10-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthen-2-yl]-9,9-dimethylxanthen-1-yl]-5-(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene]?
The InChIKey is BSLROKCRIIMUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C133H94N2O4/c1-10-134-110-58-21-15-51-101(110)133(102-52-16-22-59-111(102)134)100-50-14-11-35-92(100)122-94(49-29-55-105(122)133)120-83-41-25-37-78(87-45-30-62-116-124(87)129(2,3)103-53-17-23-60-112(103)136-116)96(83)74-97-80(39-26-42-84(97)120)89-47-32-64-118-126(89)131(6,7)106-72-76(66-70-114(106)138-118)77-67-71-115-107(73-77)132(8,9)127-90(48-33-65-119(127)139-115)81-40-28-44-86-99(81)75-98-79(88-46-31-63-117-125(88)130(4,5)104-54-18-24-61-113(104)137-117)38-27-43-85(98)121(86)95-69-68-91-82-34-12-19-56-108(82)135-109-57-20-13-36-93(109)123(95)128(91)135/h11-75H,10H2,1-9H3.
What are the key properties of 4'-[4-[7-[8-[10-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthen-2-yl]-9,9-dimethylxanthen-1-yl]-5-(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene]?
4'-[4-[7-[8-[10-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthen-2-yl]-9,9-dimethylxanthen-1-yl]-5-(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene] has a molecular weight of 1784.22 g/mol, XLogP of 35.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[4-[7-[8-[10-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthen-2-yl]-9,9-dimethylxanthen-1-yl]-5-(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene] is sourced from PubChem (CID 155334103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).