20-[4-(9,9-dimethylfluoren-4-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene

C45H33N — CID 134580551

IUPAC20-[4-(9,9-dimethylfluoren-4-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
SMILESCC1(C)c2ccccc2-c2c(-c3ccc(-n4c5ccccc5c5ccccc5c5ccccc5c5ccccc54)cc3)cccc21
InChIInChI=1S/C45H33N/c1-45(2)40-22-10-7-20-39(40)44-32(21-13-23-41(44)45)30-26-28-31(29-27-30)46-42-24-11-8-18-37(42)35-16-5-3-14-33(35)34-15-4-6-17-36(34)38-19-9-12-25-43(38)46/h3-29H,1-2H3
InChIKeyJNRJWSLDTJVBBS-UHFFFAOYSA-N
MW587.77 g/mol
LogP12.19
Rot. Bonds2

About 20-[4-(9,9-dimethylfluoren-4-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene

20-[4-(9,9-dimethylfluoren-4-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene (PubChem CID 134580551) has the molecular formula C45H33N and a molecular weight of 587.77 g/mol. Its IUPAC name is 20-[4-(9,9-dimethylfluoren-4-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene.

Molecular Properties

Compound Name20-[4-(9,9-dimethylfluoren-4-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
PubChem CID134580551
Molecular FormulaC45H33N
Molecular Weight587.77 g/mol
Exact Mass587.26
IUPAC Name20-[4-(9,9-dimethylfluoren-4-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
SMILESCC1(C)c2ccccc2-c2c(-c3ccc(-n4c5ccccc5c5ccccc5c5ccccc5c5ccccc54)cc3)cccc21
InChIInChI=1S/C45H33N/c1-45(2)40-22-10-7-20-39(40)44-32(21-13-23-41(44)45)30-26-28-31(29-27-30)46-42-24-11-8-18-37(42)35-16-5-3-14-33(35)34-15-4-6-17-36(34)38-19-9-12-25-43(38)46/h3-29H,1-2H3
InChIKeyJNRJWSLDTJVBBS-UHFFFAOYSA-N
XLogP12.19
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.77
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 20-[4-(9,9-dimethylfluoren-4-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene with MolForge

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Related Compounds

11-[4-(9,9-dimethylfluoren-4-yl)phenyl]-5-phenylindolo[3,2-b]carbazole
CID 118487938
9-[4-(9,9-dimethylfluoren-4-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166960980
9-[4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)phenyl]carbazole
CID 118099209
16-[4-(9,9-dimethylfluoren-4-yl)phenyl]-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaene
CID 135212432
5-[4-[4-(4-carbazol-9-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazin-2-yl]phenyl]phenanthridin-6-one
CID 126543784
20-[4-(9,9-diphenylfluoren-4-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
CID 134580544
9-[6-carbazol-9-yl-9,10-bis(9,9-dimethylfluoren-4-yl)anthracen-2-yl]carbazole
CID 59219726
9-[4-[4-(9,9-dimethylfluoren-4-yl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 90059498
N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9-phenyl-N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbazol-3-amine
CID 168788548
N-(4-carbazol-9-ylphenyl)-9,9-dimethyl-5-phenyl-N-(3-phenylphenyl)fluoren-3-amine
CID 169039615
24,24-dimethyl-20-(4-phenylphenyl)-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.023,31.025,30]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,21,23(31),25,27,29-pentadecaene
CID 142363377
3-[9-(9,9-dimethylfluoren-4-yl)carbazol-3-yl]-9-(2-phenylphenyl)carbazole
CID 146664841

Frequently Asked Questions

What is the IUPAC name of 20-[4-(9,9-dimethylfluoren-4-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
The IUPAC name of 20-[4-(9,9-dimethylfluoren-4-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene (CID 134580551) is 20-[4-(9,9-dimethylfluoren-4-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene.
What is the SMILES notation for 20-[4-(9,9-dimethylfluoren-4-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
The canonical SMILES for 20-[4-(9,9-dimethylfluoren-4-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene is CC1(C)c2ccccc2-c2c(-c3ccc(-n4c5ccccc5c5ccccc5c5ccccc5c5ccccc54)cc3)cccc21.
What is the InChIKey of 20-[4-(9,9-dimethylfluoren-4-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
The InChIKey is JNRJWSLDTJVBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N/c1-45(2)40-22-10-7-20-39(40)44-32(21-13-23-41(44)45)30-26-28-31(29-27-30)46-42-24-11-8-18-37(42)35-16-5-3-14-33(35)34-15-4-6-17-36(34)38-19-9-12-25-43(38)46/h3-29H,1-2H3.
What are the key properties of 20-[4-(9,9-dimethylfluoren-4-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
20-[4-(9,9-dimethylfluoren-4-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene has a molecular weight of 587.77 g/mol, XLogP of 12.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[4-(9,9-dimethylfluoren-4-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene is sourced from PubChem (CID 134580551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).