25-(4-fluorophenyl)-16-methylspiro[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),18,20,22-decaene-10,9'-fluorene]

C42H28FNO — CID 163756833

IUPAC25-(4-fluorophenyl)-16-methylspiro[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),18,20,22-decaene-10,9'-fluorene]
SMILESCC1Cc2ccccc2-c2c1c1ccc3c(c1n2-c1ccc(F)cc1)Oc1ccccc1C31c2ccccc2-c2ccccc21
InChIInChI=1S/C42H28FNO/c1-25-24-26-10-2-3-11-29(26)39-38(25)32-22-23-36-41(40(32)44(39)28-20-18-27(43)19-21-28)45-37-17-9-8-16-35(37)42(36)33-14-6-4-12-30(33)31-13-5-7-15-34(31)42/h2-23,25H,24H2,1H3
InChIKeyLUUGAGCPXGYKMK-UHFFFAOYSA-N
MW581.69 g/mol
LogP10.56
Rot. Bonds1

About 25-(4-fluorophenyl)-16-methylspiro[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),18,20,22-decaene-10,9'-fluorene]

25-(4-fluorophenyl)-16-methylspiro[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),18,20,22-decaene-10,9'-fluorene] (PubChem CID 163756833) has the molecular formula C42H28FNO and a molecular weight of 581.69 g/mol. Its IUPAC name is 25-(4-fluorophenyl)-16-methylspiro[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),18,20,22-decaene-10,9'-fluorene].

Molecular Properties

Compound Name25-(4-fluorophenyl)-16-methylspiro[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),18,20,22-decaene-10,9'-fluorene]
PubChem CID163756833
Molecular FormulaC42H28FNO
Molecular Weight581.69 g/mol
Exact Mass581.22
IUPAC Name25-(4-fluorophenyl)-16-methylspiro[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),18,20,22-decaene-10,9'-fluorene]
SMILESCC1Cc2ccccc2-c2c1c1ccc3c(c1n2-c1ccc(F)cc1)Oc1ccccc1C31c2ccccc2-c2ccccc21
InChIInChI=1S/C42H28FNO/c1-25-24-26-10-2-3-11-29(26)39-38(25)32-22-23-36-41(40(32)44(39)28-20-18-27(43)19-21-28)45-37-17-9-8-16-35(37)42(36)33-14-6-4-12-30(33)31-13-5-7-15-34(31)42/h2-23,25H,24H2,1H3
InChIKeyLUUGAGCPXGYKMK-UHFFFAOYSA-N
XLogP10.56
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 25-(4-fluorophenyl)-16-methylspiro[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),18,20,22-decaene-10,9'-fluorene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-(4-fluorophenyl)-16-methylspiro[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),18,20,22-decaene-10,9'-fluorene]?
The IUPAC name of 25-(4-fluorophenyl)-16-methylspiro[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),18,20,22-decaene-10,9'-fluorene] (CID 163756833) is 25-(4-fluorophenyl)-16-methylspiro[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),18,20,22-decaene-10,9'-fluorene].
What is the SMILES notation for 25-(4-fluorophenyl)-16-methylspiro[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),18,20,22-decaene-10,9'-fluorene]?
The canonical SMILES for 25-(4-fluorophenyl)-16-methylspiro[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),18,20,22-decaene-10,9'-fluorene] is CC1Cc2ccccc2-c2c1c1ccc3c(c1n2-c1ccc(F)cc1)Oc1ccccc1C31c2ccccc2-c2ccccc21.
What is the InChIKey of 25-(4-fluorophenyl)-16-methylspiro[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),18,20,22-decaene-10,9'-fluorene]?
The InChIKey is LUUGAGCPXGYKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28FNO/c1-25-24-26-10-2-3-11-29(26)39-38(25)32-22-23-36-41(40(32)44(39)28-20-18-27(43)19-21-28)45-37-17-9-8-16-35(37)42(36)33-14-6-4-12-30(33)31-13-5-7-15-34(31)42/h2-23,25H,24H2,1H3.
What are the key properties of 25-(4-fluorophenyl)-16-methylspiro[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),18,20,22-decaene-10,9'-fluorene]?
25-(4-fluorophenyl)-16-methylspiro[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),18,20,22-decaene-10,9'-fluorene] has a molecular weight of 581.69 g/mol, XLogP of 10.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 25-(4-fluorophenyl)-16-methylspiro[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),18,20,22-decaene-10,9'-fluorene] is sourced from PubChem (CID 163756833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).