Question 1

What is the IUPAC name of 10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;10-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-yl-9-(4-naphthalen-2-ylphenyl)anthracene;10,10-dimethyl-7,14,21-trinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;3-naphthalen-1-yl-1,6-diphenylpyrene;3-naphthalen-2-yl-1,6-diphenylpyrene;2-naphthalen-2-yl-10-phenanthren-2-yl-9-phenylanthracene;2,9,10-tris(9,9-dimethylfluoren-2-yl)anthracene?

Accepted Answer

The IUPAC name of 10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;10-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-yl-9-(4-naphthalen-2-ylphenyl)anthracene;10,10-dimethyl-7,14,21-trinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;3-naphthalen-1-yl-1,6-diphenylpyrene;3-naphthalen-2-yl-1,6-diphenylpyrene;2-naphthalen-2-yl-10-phenanthren-2-yl-9-phenylanthracene;2,9,10-tris(9,9-dimethylfluoren-2-yl)anthracene (CID 159814559) is 10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;10-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-yl-9-(4-naphthalen-2-ylphenyl)anthracene;10,10-dimethyl-7,14,21-trinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;3-naphthalen-1-yl-1,6-diphenylpyrene;3-naphthalen-2-yl-1,6-diphenylpyrene;2-naphthalen-2-yl-10-phenanthren-2-yl-9-phenylanthracene;2,9,10-tris(9,9-dimethylfluoren-2-yl)anthracene.

Question 2

What is the SMILES notation for 10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;10-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-yl-9-(4-naphthalen-2-ylphenyl)anthracene;10,10-dimethyl-7,14,21-trinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;3-naphthalen-1-yl-1,6-diphenylpyrene;3-naphthalen-2-yl-1,6-diphenylpyrene;2-naphthalen-2-yl-10-phenanthren-2-yl-9-phenylanthracene;2,9,10-tris(9,9-dimethylfluoren-2-yl)anthracene?

Accepted Answer

The canonical SMILES for 10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;10-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-yl-9-(4-naphthalen-2-ylphenyl)anthracene;10,10-dimethyl-7,14,21-trinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;3-naphthalen-1-yl-1,6-diphenylpyrene;3-naphthalen-2-yl-1,6-diphenylpyrene;2-naphthalen-2-yl-10-phenanthren-2-yl-9-phenylanthracene;2,9,10-tris(9,9-dimethylfluoren-2-yl)anthracene is CC1(C)c2cc(-c3ccc4ccccc4c3)ccc2-c2cc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3cc21.CC1(C)c2ccccc2-c2cc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3cc21.CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccc6ccccc6c5)cc4)c4cc(-c5ccc6ccccc6c5)ccc34)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccccc5c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4c3)cc21.c1ccc(-c2c3ccccc3c(-c3ccc4c(ccc5ccccc54)c3)c3ccc(-c4ccc5ccccc5c4)cc23)cc1.c1ccc(-c2ccc3ccc4c(-c5ccccc5)cc(-c5ccc6ccccc6c5)c5ccc2c3c45)cc1.c1ccc(-c2ccc3ccc4c(-c5ccccc5)cc(-c5cccc6ccccc56)c5ccc2c3c45)cc1.

Question 3

What is the InChIKey of 10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;10-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-yl-9-(4-naphthalen-2-ylphenyl)anthracene;10,10-dimethyl-7,14,21-trinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;3-naphthalen-1-yl-1,6-diphenylpyrene;3-naphthalen-2-yl-1,6-diphenylpyrene;2-naphthalen-2-yl-10-phenanthren-2-yl-9-phenylanthracene;2,9,10-tris(9,9-dimethylfluoren-2-yl)anthracene?

Accepted Answer

The InChIKey is NLLHMRYEBOYPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46.C55H38.C53H36.C44H28.C43H30.2C38H24/c1-57(2)49-20-12-9-15-39(49)42-27-23-36(32-52(42)57)35-24-30-47-48(31-35)56(38-26-29-44-41-17-11-14-22-51(41)59(5,6)54(44)34-38)46-19-8-7-18-45(46)55(47)37-25-28-43-40-16-10-13-21-50(40)58(3,4)53(43)33-37;1-55(2)51-18-10-9-15-45(51)46-29-28-44(34-52(46)55)54-48-17-8-7-16-47(48)53(38-23-19-37(20-24-38)41-25-21-35-11-3-5-13-39(35)31-41)50-33-43(27-30-49(50)54)42-26-22-36-12-4-6-14-40(36)32-42;1-53(2)49-30-40(39-22-19-33-11-3-6-14-36(33)27-39)25-26-43(49)46-31-47-48(32-50(46)53)52(42-24-21-35-13-5-8-16-38(35)29-42)45-18-10-9-17-44(45)51(47)41-23-20-34-12-4-7-15-37(34)28-41;1-2-12-31(13-3-1)43-39-16-8-9-17-40(39)44(36-23-24-38-35(27-36)21-19-30-11-6-7-15-37(30)38)41-25-22-34(28-42(41)43)33-20-18-29-10-4-5-14-32(29)26-33;1-43(2)39-18-10-9-15-33(39)36-25-37-38(26-40(36)43)42(32-22-20-28-12-4-6-14-30(28)24-32)35-17-8-7-16-34(35)41(37)31-21-19-27-11-3-5-13-29(27)23-31;1-3-10-25(11-4-1)30-20-18-28-19-21-33-35(27-12-5-2-6-13-27)24-36(34-23-22-32(30)37(28)38(33)34)31-17-9-15-26-14-7-8-16-29(26)31;1-3-10-26(11-4-1)31-19-17-28-18-20-33-35(27-12-5-2-6-13-27)24-36(34-22-21-32(31)37(28)38(33)34)30-16-15-25-9-7-8-14-29(25)23-30/h7-34H,1-6H3;3-34H,1-2H3;3-32H,1-2H3;1-28H;3-26H,1-2H3;2*1-24H.

Question 4

What are the key properties of 10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;10-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-yl-9-(4-naphthalen-2-ylphenyl)anthracene;10,10-dimethyl-7,14,21-trinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;3-naphthalen-1-yl-1,6-diphenylpyrene;3-naphthalen-2-yl-1,6-diphenylpyrene;2-naphthalen-2-yl-10-phenanthren-2-yl-9-phenylanthracene;2,9,10-tris(9,9-dimethylfluoren-2-yl)anthracene?

Accepted Answer

10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;10-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-yl-9-(4-naphthalen-2-ylphenyl)anthracene;10,10-dimethyl-7,14,21-trinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;3-naphthalen-1-yl-1,6-diphenylpyrene;3-naphthalen-2-yl-1,6-diphenylpyrene;2-naphthalen-2-yl-10-phenanthren-2-yl-9-phenylanthracene;2,9,10-tris(9,9-dimethylfluoren-2-yl)anthracene has a molecular weight of 4191.44 g/mol, XLogP of 91.82, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;10-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-yl-9-(4-naphthalen-2-ylphenyl)anthracene;10,10-dimethyl-7,14,21-trinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;3-naphthalen-1-yl-1,6-diphenylpyrene;3-naphthalen-2-yl-1,6-diphenylpyrene;2-naphthalen-2-yl-10-phenanthren-2-yl-9-phenylanthracene;2,9,10-tris(9,9-dimethylfluoren-2-yl)anthracene is sourced from PubChem (CID 159814559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;10-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-yl-9-(4-naphthalen-2-ylphenyl)anthracene;10,10-dimethyl-7,14,21-trinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;3-naphthalen-1-yl-1,6-diphenylpyrene;3-naphthalen-2-yl-1,6-diphenylpyrene;2-naphthalen-2-yl-10-phenanthren-2-yl-9-phenylanthracene;2,9,10-tris(9,9-dimethylfluoren-2-yl)anthracene
PubChem CID	159814559
Molecular Formula	C330H226
Molecular Weight	4191.44 g/mol
Exact Mass	4187.77
IUPAC Name	10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;10-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-yl-9-(4-naphthalen-2-ylphenyl)anthracene;10,10-dimethyl-7,14,21-trinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;3-naphthalen-1-yl-1,6-diphenylpyrene;3-naphthalen-2-yl-1,6-diphenylpyrene;2-naphthalen-2-yl-10-phenanthren-2-yl-9-phenylanthracene;2,9,10-tris(9,9-dimethylfluoren-2-yl)anthracene
SMILES	CC1(C)c2cc(-c3ccc4ccccc4c3)ccc2-c2cc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3cc21.CC1(C)c2ccccc2-c2cc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3cc21.CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccc6ccccc6c5)cc4)c4cc(-c5ccc6ccccc6c5)ccc34)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccccc5c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4c3)cc21.c1ccc(-c2c3ccccc3c(-c3ccc4c(ccc5ccccc54)c3)c3ccc(-c4ccc5ccccc5c4)cc23)cc1.c1ccc(-c2ccc3ccc4c(-c5ccccc5)cc(-c5ccc6ccccc6c5)c5ccc2c3c45)cc1.c1ccc(-c2ccc3ccc4c(-c5ccccc5)cc(-c5cccc6ccccc56)c5ccc2c3c45)cc1
InChI	InChI=1S/C59H46.C55H38.C53H36.C44H28.C43H30.2C38H24/c1-57(2)49-20-12-9-15-39(49)42-27-23-36(32-52(42)57)35-24-30-47-48(31-35)56(38-26-29-44-41-17-11-14-22-51(41)59(5,6)54(44)34-38)46-19-8-7-18-45(46)55(47)37-25-28-43-40-16-10-13-21-50(40)58(3,4)53(43)33-37;1-55(2)51-18-10-9-15-45(51)46-29-28-44(34-52(46)55)54-48-17-8-7-16-47(48)53(38-23-19-37(20-24-38)41-25-21-35-11-3-5-13-39(35)31-41)50-33-43(27-30-49(50)54)42-26-22-36-12-4-6-14-40(36)32-42;1-53(2)49-30-40(39-22-19-33-11-3-6-14-36(33)27-39)25-26-43(49)46-31-47-48(32-50(46)53)52(42-24-21-35-13-5-8-16-38(35)29-42)45-18-10-9-17-44(45)51(47)41-23-20-34-12-4-7-15-37(34)28-41;1-2-12-31(13-3-1)43-39-16-8-9-17-40(39)44(36-23-24-38-35(27-36)21-19-30-11-6-7-15-37(30)38)41-25-22-34(28-42(41)43)33-20-18-29-10-4-5-14-32(29)26-33;1-43(2)39-18-10-9-15-33(39)36-25-37-38(26-40(36)43)42(32-22-20-28-12-4-6-14-30(28)24-32)35-17-8-7-16-34(35)41(37)31-21-19-27-11-3-5-13-29(27)23-31;1-3-10-25(11-4-1)30-20-18-28-19-21-33-35(27-12-5-2-6-13-27)24-36(34-23-22-32(30)37(28)38(33)34)31-17-9-15-26-14-7-8-16-29(26)31;1-3-10-26(11-4-1)31-19-17-28-18-20-33-35(27-12-5-2-6-13-27)24-36(34-22-21-32(31)37(28)38(33)34)30-16-15-25-9-7-8-14-29(25)23-30/h7-34H,1-6H3;3-34H,1-2H3;3-32H,1-2H3;1-28H;3-26H,1-2H3;2*1-24H
InChIKey	NLLHMRYEBOYPEI-UHFFFAOYSA-N
XLogP	91.82
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	21
Heavy Atoms	330
Complexity	—

Rule	Value
MW ≤ 500	4191.44
LogP ≤ 5	91.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Molecular Properties

Lipinski Rule of Five

Related Compounds

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