Question 1

What is the IUPAC name of 9-(9,9-dimethylfluoren-2-yl)-15-[4-[15-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

Accepted Answer

The IUPAC name of 9-(9,9-dimethylfluoren-2-yl)-15-[4-[15-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 58479671) is 9-(9,9-dimethylfluoren-2-yl)-15-[4-[15-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Question 2

What is the SMILES notation for 9-(9,9-dimethylfluoren-2-yl)-15-[4-[15-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

Accepted Answer

The canonical SMILES for 9-(9,9-dimethylfluoren-2-yl)-15-[4-[15-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is CC1(C)c2ccccc2-c2ccc(-c3cc4c(c5ccccc35)-c3c(cc(-c5ccc(-c6cc7c(c8ccccc68)-c6c(cc(-c8ccc9c(c8)C(C)(C)c8ccccc8-9)c8ccccc68)C7(C)C)cc5)c5ccccc35)C4(C)C)cc21.

Question 3

What is the InChIKey of 9-(9,9-dimethylfluoren-2-yl)-15-[4-[15-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

Accepted Answer

The InChIKey is AXQFKBXLVFXOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H62/c1-79(2)67-31-19-17-25-55(67)57-39-37-49(41-69(57)79)65-45-73-77(61-29-15-11-23-53(61)65)75-59-27-13-9-21-51(59)63(43-71(75)81(73,5)6)47-33-35-48(36-34-47)64-44-72-76(60-28-14-10-22-52(60)64)78-62-30-16-12-24-54(62)66(46-74(78)82(72,7)8)50-38-40-58-56-26-18-20-32-68(56)80(3,4)70(58)42-50/h9-46H,1-8H3.

Question 4

What are the key properties of 9-(9,9-dimethylfluoren-2-yl)-15-[4-[15-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

Accepted Answer

9-(9,9-dimethylfluoren-2-yl)-15-[4-[15-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 1047.40 g/mol, XLogP of 22.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 9-(9,9-dimethylfluoren-2-yl)-15-[4-[15-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 58479671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	9-(9,9-dimethylfluoren-2-yl)-15-[4-[15-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID	58479671
Molecular Formula	C82H62
Molecular Weight	1047.40 g/mol
Exact Mass	1046.49
IUPAC Name	9-(9,9-dimethylfluoren-2-yl)-15-[4-[15-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILES	CC1(C)c2ccccc2-c2ccc(-c3cc4c(c5ccccc35)-c3c(cc(-c5ccc(-c6cc7c(c8ccccc68)-c6c(cc(-c8ccc9c(c8)C(C)(C)c8ccccc8-9)c8ccccc68)C7(C)C)cc5)c5ccccc35)C4(C)C)cc21
InChI	InChI=1S/C82H62/c1-79(2)67-31-19-17-25-55(67)57-39-37-49(41-69(57)79)65-45-73-77(61-29-15-11-23-53(61)65)75-59-27-13-9-21-51(59)63(43-71(75)81(73,5)6)47-33-35-48(36-34-47)64-44-72-76(60-28-14-10-22-52(60)64)78-62-30-16-12-24-54(62)66(46-74(78)82(72,7)8)50-38-40-58-56-26-18-20-32-68(56)80(3,4)70(58)42-50/h9-46H,1-8H3
InChIKey	AXQFKBXLVFXOAT-UHFFFAOYSA-N
XLogP	22.19
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	4
Heavy Atoms	82
Complexity	—

Rule	Value
MW ≤ 500	1047.40
LogP ≤ 5	22.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

9-(9,9-dimethylfluoren-2-yl)-15-[4-[15-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

About 9-(9,9-dimethylfluoren-2-yl)-15-[4-[15-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

Molecular Properties

Lipinski Rule of Five

Analyze 9-(9,9-dimethylfluoren-2-yl)-15-[4-[15-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

Related Compounds

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