4-spiro[fluorene-9,9'-xanthene]-4'-yl-11-[4-(6-spiro[fluorene-9,9'-xanthene]-4'-ylpyridazin-3-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

C83H48N4O2 — CID 155476488

IUPAC4-spiro[fluorene-9,9'-xanthene]-4'-yl-11-[4-(6-spiro[fluorene-9,9'-xanthene]-4'-ylpyridazin-3-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESc1ccc2c(c1)Oc1c(-c3ccc4c5ccc(-c6ccc(-c7ccc(-c8cccc9c8Oc8ccccc8C98c9ccccc9-c9ccccc98)nn7)c7ccccc67)cc5n5c6ccccc6nc5c4c3)cccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C83H48N4O2/c1-2-20-54-53(19-1)51(43-44-60(54)72-45-46-73(86-85-72)62-26-18-34-71-80(62)89-78-38-16-12-32-69(78)83(71)66-29-9-5-23-58(66)59-24-6-10-30-67(59)83)50-40-42-61-55-41-39-49(47-63(55)81-84-74-35-13-14-36-75(74)87(81)76(61)48-50)52-25-17-33-70-79(52)88-77-37-15-11-31-68(77)82(70)64-27-7-3-21-56(64)57-22-4-8-28-65(57)82/h1-48H
InChIKeyULYCRDIUGNFODZ-UHFFFAOYSA-N
MW1133.32 g/mol
LogP20.34
Rot. Bonds4

About 4-spiro[fluorene-9,9'-xanthene]-4'-yl-11-[4-(6-spiro[fluorene-9,9'-xanthene]-4'-ylpyridazin-3-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

4-spiro[fluorene-9,9'-xanthene]-4'-yl-11-[4-(6-spiro[fluorene-9,9'-xanthene]-4'-ylpyridazin-3-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (PubChem CID 155476488) has the molecular formula C83H48N4O2 and a molecular weight of 1133.32 g/mol. Its IUPAC name is 4-spiro[fluorene-9,9'-xanthene]-4'-yl-11-[4-(6-spiro[fluorene-9,9'-xanthene]-4'-ylpyridazin-3-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

Molecular Properties

Compound Name4-spiro[fluorene-9,9'-xanthene]-4'-yl-11-[4-(6-spiro[fluorene-9,9'-xanthene]-4'-ylpyridazin-3-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
PubChem CID155476488
Molecular FormulaC83H48N4O2
Molecular Weight1133.32 g/mol
Exact Mass1132.38
IUPAC Name4-spiro[fluorene-9,9'-xanthene]-4'-yl-11-[4-(6-spiro[fluorene-9,9'-xanthene]-4'-ylpyridazin-3-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESc1ccc2c(c1)Oc1c(-c3ccc4c5ccc(-c6ccc(-c7ccc(-c8cccc9c8Oc8ccccc8C98c9ccccc9-c9ccccc98)nn7)c7ccccc67)cc5n5c6ccccc6nc5c4c3)cccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C83H48N4O2/c1-2-20-54-53(19-1)51(43-44-60(54)72-45-46-73(86-85-72)62-26-18-34-71-80(62)89-78-38-16-12-32-69(78)83(71)66-29-9-5-23-58(66)59-24-6-10-30-67(59)83)50-40-42-61-55-41-39-49(47-63(55)81-84-74-35-13-14-36-75(74)87(81)76(61)48-50)52-25-17-33-70-79(52)88-77-37-15-11-31-68(77)82(70)64-27-7-3-21-56(64)57-22-4-8-28-65(57)82/h1-48H
InChIKeyULYCRDIUGNFODZ-UHFFFAOYSA-N
XLogP20.34
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.32
LogP ≤ 520.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-spiro[fluorene-9,9'-xanthene]-4'-yl-11-[4-(6-spiro[fluorene-9,9'-xanthene]-4'-ylpyridazin-3-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The IUPAC name of 4-spiro[fluorene-9,9'-xanthene]-4'-yl-11-[4-(6-spiro[fluorene-9,9'-xanthene]-4'-ylpyridazin-3-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (CID 155476488) is 4-spiro[fluorene-9,9'-xanthene]-4'-yl-11-[4-(6-spiro[fluorene-9,9'-xanthene]-4'-ylpyridazin-3-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.
What is the SMILES notation for 4-spiro[fluorene-9,9'-xanthene]-4'-yl-11-[4-(6-spiro[fluorene-9,9'-xanthene]-4'-ylpyridazin-3-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The canonical SMILES for 4-spiro[fluorene-9,9'-xanthene]-4'-yl-11-[4-(6-spiro[fluorene-9,9'-xanthene]-4'-ylpyridazin-3-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is c1ccc2c(c1)Oc1c(-c3ccc4c5ccc(-c6ccc(-c7ccc(-c8cccc9c8Oc8ccccc8C98c9ccccc9-c9ccccc98)nn7)c7ccccc67)cc5n5c6ccccc6nc5c4c3)cccc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 4-spiro[fluorene-9,9'-xanthene]-4'-yl-11-[4-(6-spiro[fluorene-9,9'-xanthene]-4'-ylpyridazin-3-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The InChIKey is ULYCRDIUGNFODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H48N4O2/c1-2-20-54-53(19-1)51(43-44-60(54)72-45-46-73(86-85-72)62-26-18-34-71-80(62)89-78-38-16-12-32-69(78)83(71)66-29-9-5-23-58(66)59-24-6-10-30-67(59)83)50-40-42-61-55-41-39-49(47-63(55)81-84-74-35-13-14-36-75(74)87(81)76(61)48-50)52-25-17-33-70-79(52)88-77-37-15-11-31-68(77)82(70)64-27-7-3-21-56(64)57-22-4-8-28-65(57)82/h1-48H.
What are the key properties of 4-spiro[fluorene-9,9'-xanthene]-4'-yl-11-[4-(6-spiro[fluorene-9,9'-xanthene]-4'-ylpyridazin-3-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
4-spiro[fluorene-9,9'-xanthene]-4'-yl-11-[4-(6-spiro[fluorene-9,9'-xanthene]-4'-ylpyridazin-3-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene has a molecular weight of 1133.32 g/mol, XLogP of 20.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-spiro[fluorene-9,9'-xanthene]-4'-yl-11-[4-(6-spiro[fluorene-9,9'-xanthene]-4'-ylpyridazin-3-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 155476488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).