25'-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-1-methylspiro[1,2-dihydrofluorene-9,10'-3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene]

C44H35NO — CID 163678694

IUPAC25'-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-1-methylspiro[1,2-dihydrofluorene-9,10'-3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene]
SMILESCC1=CC=C(n2c3c4c(ccc3c3ccc5ccccc5c32)C2(C3=C(C=CCC3C)c3ccccc32)c2ccccc2O4)CC1C
InChIInChI=1S/C44H35NO/c1-26-19-21-30(25-28(26)3)45-41-31-13-5-4-12-29(31)20-22-34(41)35-23-24-38-43(42(35)45)46-39-18-9-8-17-37(39)44(38)36-16-7-6-14-32(36)33-15-10-11-27(2)40(33)44/h4-10,12-24,27-28H,11,25H2,1-3H3
InChIKeyJIZBHXJHRXTMAR-UHFFFAOYSA-N
MW593.77 g/mol
LogP11.58
Rot. Bonds1

About 25'-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-1-methylspiro[1,2-dihydrofluorene-9,10'-3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene]

25'-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-1-methylspiro[1,2-dihydrofluorene-9,10'-3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene] (PubChem CID 163678694) has the molecular formula C44H35NO and a molecular weight of 593.77 g/mol. Its IUPAC name is 25'-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-1-methylspiro[1,2-dihydrofluorene-9,10'-3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene].

Molecular Properties

Compound Name25'-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-1-methylspiro[1,2-dihydrofluorene-9,10'-3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene]
PubChem CID163678694
Molecular FormulaC44H35NO
Molecular Weight593.77 g/mol
Exact Mass593.27
IUPAC Name25'-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-1-methylspiro[1,2-dihydrofluorene-9,10'-3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene]
SMILESCC1=CC=C(n2c3c4c(ccc3c3ccc5ccccc5c32)C2(C3=C(C=CCC3C)c3ccccc32)c2ccccc2O4)CC1C
InChIInChI=1S/C44H35NO/c1-26-19-21-30(25-28(26)3)45-41-31-13-5-4-12-29(31)20-22-34(41)35-23-24-38-43(42(35)45)46-39-18-9-8-17-37(39)44(38)36-16-7-6-14-32(36)33-15-10-11-27(2)40(33)44/h4-10,12-24,27-28H,11,25H2,1-3H3
InChIKeyJIZBHXJHRXTMAR-UHFFFAOYSA-N
XLogP11.58
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 25'-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-1-methylspiro[1,2-dihydrofluorene-9,10'-3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25'-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-1-methylspiro[1,2-dihydrofluorene-9,10'-3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene]?
The IUPAC name of 25'-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-1-methylspiro[1,2-dihydrofluorene-9,10'-3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene] (CID 163678694) is 25'-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-1-methylspiro[1,2-dihydrofluorene-9,10'-3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene].
What is the SMILES notation for 25'-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-1-methylspiro[1,2-dihydrofluorene-9,10'-3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene]?
The canonical SMILES for 25'-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-1-methylspiro[1,2-dihydrofluorene-9,10'-3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene] is CC1=CC=C(n2c3c4c(ccc3c3ccc5ccccc5c32)C2(C3=C(C=CCC3C)c3ccccc32)c2ccccc2O4)CC1C.
What is the InChIKey of 25'-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-1-methylspiro[1,2-dihydrofluorene-9,10'-3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene]?
The InChIKey is JIZBHXJHRXTMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35NO/c1-26-19-21-30(25-28(26)3)45-41-31-13-5-4-12-29(31)20-22-34(41)35-23-24-38-43(42(35)45)46-39-18-9-8-17-37(39)44(38)36-16-7-6-14-32(36)33-15-10-11-27(2)40(33)44/h4-10,12-24,27-28H,11,25H2,1-3H3.
What are the key properties of 25'-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-1-methylspiro[1,2-dihydrofluorene-9,10'-3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene]?
25'-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-1-methylspiro[1,2-dihydrofluorene-9,10'-3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene] has a molecular weight of 593.77 g/mol, XLogP of 11.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 25'-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-1-methylspiro[1,2-dihydrofluorene-9,10'-3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene] is sourced from PubChem (CID 163678694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).