N,N-bis(9,9'-spirobi[fluorene]-2-yl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine

C74H43NO — CID 167121459

IUPACN,N-bis(9,9'-spirobi[fluorene]-2-yl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)cc21
InChIInChI=1S/C74H43NO/c1-2-24-57-47(17-1)48-36-33-44(41-60(48)58-39-40-70-72(71(57)58)59-25-9-16-32-69(59)76-70)75(45-34-37-55-53-22-7-14-30-65(53)73(67(55)42-45)61-26-10-3-18-49(61)50-19-4-11-27-62(50)73)46-35-38-56-54-23-8-15-31-66(54)74(68(56)43-46)63-28-12-5-20-51(63)52-21-6-13-29-64(52)74/h1-43H
InChIKeyLIXRXCRVNMLGSH-UHFFFAOYSA-N
MW962.16 g/mol
LogP19.20
Rot. Bonds3

About N,N-bis(9,9'-spirobi[fluorene]-2-yl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine

N,N-bis(9,9'-spirobi[fluorene]-2-yl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine (PubChem CID 167121459) has the molecular formula C74H43NO and a molecular weight of 962.16 g/mol. Its IUPAC name is N,N-bis(9,9'-spirobi[fluorene]-2-yl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine.

Molecular Properties

Compound NameN,N-bis(9,9'-spirobi[fluorene]-2-yl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine
PubChem CID167121459
Molecular FormulaC74H43NO
Molecular Weight962.16 g/mol
Exact Mass961.33
IUPAC NameN,N-bis(9,9'-spirobi[fluorene]-2-yl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)cc21
InChIInChI=1S/C74H43NO/c1-2-24-57-47(17-1)48-36-33-44(41-60(48)58-39-40-70-72(71(57)58)59-25-9-16-32-69(59)76-70)75(45-34-37-55-53-22-7-14-30-65(53)73(67(55)42-45)61-26-10-3-18-49(61)50-19-4-11-27-62(50)73)46-35-38-56-54-23-8-15-31-66(54)74(68(56)43-46)63-28-12-5-20-51(63)52-21-6-13-29-64(52)74/h1-43H
InChIKeyLIXRXCRVNMLGSH-UHFFFAOYSA-N
XLogP19.20
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.16
LogP ≤ 519.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-bis(9,9'-spirobi[fluorene]-2-yl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine with MolForge

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Related Compounds

N-dibenzofuran-2-yl-N-spiro[fluorene-9,9'-xanthene]-2-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138476872
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]triphenylen-2-amine
CID 130308913
N-dibenzofuran-2-yl-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine
CID 163804451
N-(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130309187
N-dibenzofuran-1-yl-N-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-amine
CID 138716831
N,N-diphenyl-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine
CID 167121638
N-(3,5-diphenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-2-amine
CID 168771577
N-(9,9-diphenylfluoren-3-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-2-amine
CID 121423669
N,N-bis(2-dibenzofuran-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 176583359
9,9-dimethyl-N-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 167121601
9,9-dimethyl-N-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 170667922
N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-yl-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine
CID 167121292

Frequently Asked Questions

What is the IUPAC name of N,N-bis(9,9'-spirobi[fluorene]-2-yl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine?
The IUPAC name of N,N-bis(9,9'-spirobi[fluorene]-2-yl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine (CID 167121459) is N,N-bis(9,9'-spirobi[fluorene]-2-yl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine.
What is the SMILES notation for N,N-bis(9,9'-spirobi[fluorene]-2-yl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine?
The canonical SMILES for N,N-bis(9,9'-spirobi[fluorene]-2-yl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)cc21.
What is the InChIKey of N,N-bis(9,9'-spirobi[fluorene]-2-yl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine?
The InChIKey is LIXRXCRVNMLGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H43NO/c1-2-24-57-47(17-1)48-36-33-44(41-60(48)58-39-40-70-72(71(57)58)59-25-9-16-32-69(59)76-70)75(45-34-37-55-53-22-7-14-30-65(53)73(67(55)42-45)61-26-10-3-18-49(61)50-19-4-11-27-62(50)73)46-35-38-56-54-23-8-15-31-66(54)74(68(56)43-46)63-28-12-5-20-51(63)52-21-6-13-29-64(52)74/h1-43H.
What are the key properties of N,N-bis(9,9'-spirobi[fluorene]-2-yl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine?
N,N-bis(9,9'-spirobi[fluorene]-2-yl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine has a molecular weight of 962.16 g/mol, XLogP of 19.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(9,9'-spirobi[fluorene]-2-yl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine is sourced from PubChem (CID 167121459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).