19-bromo-3-(9,9-dimethylfluoren-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

C39H26BrN — CID 87414657

IUPAC19-bromo-3-(9,9-dimethylfluoren-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
SMILESCC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4c5ccccc5c5cc(Br)c6ccccc6c5c43)cc21
InChIInChI=1S/C39H26BrN/c1-39(2)32-17-9-7-12-25(32)26-20-19-23(21-33(26)39)41-35-18-10-8-16-30(35)36-28-14-5-3-11-24(28)31-22-34(40)27-13-4-6-15-29(27)37(31)38(36)41/h3-22H,1-2H3
InChIKeySOSKVUAFQADCIM-UHFFFAOYSA-N
MW588.55 g/mol
LogP11.31
Rot. Bonds1

About 19-bromo-3-(9,9-dimethylfluoren-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

19-bromo-3-(9,9-dimethylfluoren-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (PubChem CID 87414657) has the molecular formula C39H26BrN and a molecular weight of 588.55 g/mol. Its IUPAC name is 19-bromo-3-(9,9-dimethylfluoren-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name19-bromo-3-(9,9-dimethylfluoren-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
PubChem CID87414657
Molecular FormulaC39H26BrN
Molecular Weight588.55 g/mol
Exact Mass587.12
IUPAC Name19-bromo-3-(9,9-dimethylfluoren-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
SMILESCC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4c5ccccc5c5cc(Br)c6ccccc6c5c43)cc21
InChIInChI=1S/C39H26BrN/c1-39(2)32-17-9-7-12-25(32)26-20-19-23(21-33(26)39)41-35-18-10-8-16-30(35)36-28-14-5-3-11-24(28)31-22-34(40)27-13-4-6-15-29(27)37(31)38(36)41/h3-22H,1-2H3
InChIKeySOSKVUAFQADCIM-UHFFFAOYSA-N
XLogP11.31
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.55
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 19-bromo-3-(9,9-dimethylfluoren-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 19-bromo-3-(9,9-dimethylfluoren-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 19-bromo-3-(9,9-dimethylfluoren-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (CID 87414657) is 19-bromo-3-(9,9-dimethylfluoren-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 19-bromo-3-(9,9-dimethylfluoren-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 19-bromo-3-(9,9-dimethylfluoren-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4c5ccccc5c5cc(Br)c6ccccc6c5c43)cc21.
What is the InChIKey of 19-bromo-3-(9,9-dimethylfluoren-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?
The InChIKey is SOSKVUAFQADCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26BrN/c1-39(2)32-17-9-7-12-25(32)26-20-19-23(21-33(26)39)41-35-18-10-8-16-30(35)36-28-14-5-3-11-24(28)31-22-34(40)27-13-4-6-15-29(27)37(31)38(36)41/h3-22H,1-2H3.
What are the key properties of 19-bromo-3-(9,9-dimethylfluoren-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?
19-bromo-3-(9,9-dimethylfluoren-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene has a molecular weight of 588.55 g/mol, XLogP of 11.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-bromo-3-(9,9-dimethylfluoren-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 87414657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).